Mrv0541 10111206292D          

  9  9  0  0  0  0            999 V2000
   -2.1804   -3.1580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -3.6430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -4.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129   -3.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -5.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -5.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023311

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)[C@@H]1CSS(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9?/m1/s1

> <INCHI_KEY>
WKCDMZVXQHXDPX-ZMQIUWNVSA-N

> <FORMULA>
C4H6O3S2

> <MOLECULAR_WEIGHT>
166.219

> <EXACT_MASS>
165.975835438

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.298950169814592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-1-oxo-1λ⁴,2-dithiolane-4-carboxylic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
0.08850000000000002

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.306691272962639

> <JCHEM_PKA_STRONGEST_BASIC>
-5.638334980465895

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
35.4791

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-1-oxo-1λ⁴,2-dithiolane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Asparagusic acid syn-S-oxide

> <CAS>
42258-87-7

> <SYNONYMS>
Asparagusic acid anti-S-oxide

$$$$