Mrv1572004251601322D          

  6  5  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005624

> <DATABASE_NAME>
chemdb

> <SMILES>
CCSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
LNRIEBFNWGMXKP-UHFFFAOYSA-N

> <FORMULA>
C4H10OS

> <MOLECULAR_WEIGHT>
106.18

> <EXACT_MASS>
106.045236116

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.277856481822946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethylsulfanyl)ethan-1-ol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.5268220556666663

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.547770141448968

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5592053401302213

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
30.185000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanol, 2-(ethylthio)-

> <JCHEM_VEBER_RULE>
1

> <NAME>
ETHYL 2-HYDROXYETHYL SULFIDE

> <CAS>
110-77-0

> <SYNONYMS>
2-(ethylthio)ethanol; Ethanol, 2-(ethylthio)-

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