TETRAHYDRO-2-[(METHYLPHENYL)THIO]-2H-PYRAN

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70915910

Structure

InChI Key FASJGHIXLJLMTG-UHFFFAOYSA-N
Smiles O1CCCCC1SC=2C=CC=CC2C
InChI
InChI=1/C12H16OS/c1-10-6-2-3-7-11(10)14-12-8-4-5-9-13-12/h2-3,6-7,12H,4-5,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16OS
Molecular Weight 208.09
AlogP 3.61
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94247-87-7
NORMAN SUSDAT
PubChem 3024121
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