96526 <common-name>(1-Phenylcyclopropyl)methyl isothiocyanate</common-name> <description>(1-Phenylcyclopropyl)methyl isothiocyanate belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C11H11NS and an average molecular weight of 189.28 g/mol.</description> <cas>75180-41-5</cas> <pubchem-id>3018572</pubchem-id> <chemical-formula>C11H11NS</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-05T04:25:16Z</created-at> <updated-at type="dateTime">2026-04-05T04:25:16Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>S=C=NCC1(CC1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C11H11NS</moldb-formula> <moldb-inchi>InChI=1/C11H11NS/c13-9-12-8-11(6-7-11)10-4-2-1-3-5-10/h1-5H,6-8H2</moldb-inchi> <moldb-inchikey>LOQAGKKIXWJZSJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">189.28</moldb-average-mass> <moldb-mono-mass type="decimal">189.0612204</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM092419</chemdb-id> <dsstox-id>DTXSID10996647</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00058654</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass nil="true"/> <paper-count type="integer">1</paper-count> <sync-id>CED0057353</sync-id> <structure-inchikey>LOQAGKKIXWJZSJ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800040000000000000000000000000001000000000000000000000000000000010000000000004000000000000000000000000000000000000000008000000000002000000000000000020000000000004000000000008000000000000000000000000000000000000020400000000000010000000000000000008000000800000000000000000200000000108000000000000100000000000000000000000000000080800000000000000000000000000000000000000000000000000000000000000000010000000000000000000000200000000000000100000000000000040000000000000002000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADgAAAIABEAAoAAAAAwIGACgAAAAC BAcAKAAAAAMDBgBgAAAAAgIGACAAAAAEBgBgAAAAAgIGAGAAAAACAgZAKAAA AAMEBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAA AwMBCwABKAIBAigCAgMAAwQABAUABQYABAcABwhoDAgJaAwJCmgMCgtoDAsM aAwGBAAMB2gMQgIAAAADBQQGBggJCgsMBxcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:37:06Z</structure-indexed-at> </compound>