Mrv1652310111918052D          

 14 13  0  0  1  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  4  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  1  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM061422

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CSCC=C)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
LKRAEHUDIUJBSF-ZETCQYMHSA-N

> <FORMULA>
C8H13NO3S

> <MOLECULAR_WEIGHT>
203.26

> <EXACT_MASS>
203.061614457

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.86795541663854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.1227724536666661

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1944540907326875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060608978324654

> <JCHEM_PKA_STRONGEST_BASIC>
1.2473001401123078

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
52.05200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Acetyl-S-allyl-L-cysteine

> <CAS>
23127-41-5

> <SYNONYMS>
(2R)-2-ACETAMIDO-3-(PROP-2-EN-1-YLSULFANYL)PROPANOIC ACID; (2R)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid; (R)-2-Acetamido-3-(allylthio)propanoic acid; L-Cysteine, N-acetyl-S-2-propen-1-yl-; L-Cysteine,N-acetyl-S-2-propen-1-yl-; MFCD16251163; N-(Acetyl-d3)-S-allyl-L-cysteine; N-Acetyl-S-2-propen-1-yl-L-cysteine; N-Acetyl-S-allyl-L-cysteine; N-Acetyl-S-allylcysteine

$$$$