Mrv1652305271900332D          

  7  7  0  0  0  0            999 V2000
   -0.0159   -1.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01467

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1SCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

> <INCHI_KEY>
YMZZPMVKABUEBL-UHFFFAOYSA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.181

> <EXACT_MASS>
116.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.048667453731408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylthiolan-3-one

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.1231824766666665

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.013020403938757

> <JCHEM_PKA_STRONGEST_BASIC>
-7.62472403177857

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.3584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylthiolan-3-one

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01467

> <GENERIC_NAME>
2-methyltetrahydrothiophen-3-one

> <SYNONYMS>
2-Methyl-3-thiolanone; 2-methyl-4,5-dihydro-3(2H)-thiophenone; 2-Methyldihydro-3(2H)-thiophenone; 2-methyltetrahydrothiophene-3-one; 2-Methylthiolan-3-one; 2-methytetrahydrothiophen-3-one; 4,5-dihydro-2-methyl-3(2H)-thiophenone; 4,5-dihydro-2-methylthiophen-3(2H)-one; Dihydro-2-methyl-3(2H)-thiophenone; dihydro-2-methylthiophen-3(2H)-one; Dihydro-3(2H)-thiophenone, 2-methyl; Methylthiophen-3-one; Thiolan-3-one, 2-methyl; Thiolan-3-thiol, 2-methyl; Thiophen-3(2H)-one, dihydro-2-methyl

$$$$