Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8RF8AN4JFL
EPA CompTox DTXSID90863287

Structure

InChI Key VLYUGYAKYZETRF-SSDOTTSWSA-N
Smiles NC(=O)CCCC[C@@H](S)CCS
InChI
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17NOS2
Molecular Weight 207.08
AlogP 2.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 44.08
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3884-47-7
NORMAN SUSDAT
FDA SRS 8RF8AN4JFL
PubChem 445160