Mrv0541 05061305552D          

  8  7  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
   -1.6500   -1.4289    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
   -0.4125   -0.7145    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
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01485

> <DATABASE_NAME>
YMDB

> <SMILES>
CSC\C(=C\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+

> <INCHI_KEY>
IBSLHWQWKUNIJE-ZZXKWVIFSA-N

> <FORMULA>
C6H10OS

> <MOLECULAR_WEIGHT>
130.208

> <EXACT_MASS>
130.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.40821194486253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]but-2-enal

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.5141239736666672

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.617409437082683

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.8509

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]but-2-enal

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01485

> <GENERIC_NAME>
2-[(Methylthio)methyl]-2-butenal

> <SYNONYMS>
2-((methylthio)Methyl)-2-butenal; 2-(methylmercapto)Methyl-2-butenal; 2-(methylthio)Methyl-2-butenal; 2-Ethylidene methional; FEMA 3601

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