Mrv0541 05061306032D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026577

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C\SO

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+

> <INCHI_KEY>
MJPOWQTYEJVYKF-NSCUHMNNSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.271910172246926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-prop-1-ene-1-SO-thioperoxol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.1886583543333333

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.951229635885351

> <JCHEM_PKA_STRONGEST_BASIC>
-3.257532157263748

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.5139

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-prop-1-ene-1-SO-thioperoxol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-1-Propene-1-sulfenic acid

> <SYNONYMS>
1-propenylsulfenate

$$$$