1-oxo-3-phenylthietan-3-ol

C9H10O2S — CID 71336682

IUPAC1-oxo-3-phenylthietan-3-ol
SMILESO=S1CC(O)(c2ccccc2)C1
InChIInChI=1S/C9H10O2S/c10-9(6-12(11)7-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyPMEGBZLQMHXUKT-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.64
Rot. Bonds1

About 1-oxo-3-phenylthietan-3-ol

1-oxo-3-phenylthietan-3-ol (PubChem CID 71336682) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-oxo-3-phenylthietan-3-ol.

Molecular Properties

Compound Name1-oxo-3-phenylthietan-3-ol
PubChem CID71336682
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name1-oxo-3-phenylthietan-3-ol
SMILESO=S1CC(O)(c2ccccc2)C1
InChIInChI=1S/C9H10O2S/c10-9(6-12(11)7-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyPMEGBZLQMHXUKT-UHFFFAOYSA-N
XLogP0.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-oxo-3-phenylthietan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenylthietan-3-ol?
The IUPAC name of 1-oxo-3-phenylthietan-3-ol (CID 71336682) is 1-oxo-3-phenylthietan-3-ol.
What is the SMILES notation for 1-oxo-3-phenylthietan-3-ol?
The canonical SMILES for 1-oxo-3-phenylthietan-3-ol is O=S1CC(O)(c2ccccc2)C1.
What is the InChIKey of 1-oxo-3-phenylthietan-3-ol?
The InChIKey is PMEGBZLQMHXUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-9(6-12(11)7-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of 1-oxo-3-phenylthietan-3-ol?
1-oxo-3-phenylthietan-3-ol has a molecular weight of 182.24 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenylthietan-3-ol is sourced from PubChem (CID 71336682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).