7363
  Mrv2104 11162212272D          

  7  7  0  0  0  0            999 V2000
    3.9405   -0.8441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002518

> <DATABASE_NAME>
phytohub

> <SMILES>
SCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

> <INCHI_KEY>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

> <FORMULA>
C5H6OS

> <MOLECULAR_WEIGHT>
114.16

> <EXACT_MASS>
114.013935987

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012493175821264965

> <JCHEM_AVERAGE_POLARIZABILITY>
11.785558555402014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-2-yl)methanethiol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3616046286666668

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712609861927252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9027841695920684

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
31.447400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furanmethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$