Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H1Z853CI1S

Structure

InChI Key SPCNPOWOBZQWJK-UHFFFAOYSA-N
Smiles CO[P](=S)(OC)SCCSC(C)C
InChI
InChI=1S/C7H17O2PS3/c1-7(2)12-5-6-13-10(11,8-3)9-4/h7H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H17O2P1S3
Molecular Weight 260.01
AlogP 3.38
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 18.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 36614-38-7
NORMAN SUSDAT
FDA SRS H1Z853CI1S