4-phenyl-1,3-oxathiolane-2-thione

C9H8OS2 — CID 10375443

IUPAC4-phenyl-1,3-oxathiolane-2-thione
SMILESS=C1OCC(c2ccccc2)S1
InChIInChI=1S/C9H8OS2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyJTFNGUVZLCTGFU-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.78
Rot. Bonds1

About 4-phenyl-1,3-oxathiolane-2-thione

4-phenyl-1,3-oxathiolane-2-thione (PubChem CID 10375443) has the molecular formula C9H8OS2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 4-phenyl-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name4-phenyl-1,3-oxathiolane-2-thione
PubChem CID10375443
Molecular FormulaC9H8OS2
Molecular Weight196.30 g/mol
Exact Mass196.00
IUPAC Name4-phenyl-1,3-oxathiolane-2-thione
SMILESS=C1OCC(c2ccccc2)S1
InChIInChI=1S/C9H8OS2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyJTFNGUVZLCTGFU-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-phenyl-1,3-oxathiolane
CID 101132
2-Phenyl-1,3-oxathiolane
CID 97797
O-n-Butyl-S-benzyl-xanthate
CID 22192
O-(2-Phenylethyl) S-(trifluoromethyl) carbonodithioate
CID 11459805
2-Methoxy-1-phenylethane-1-thiol
CID 23380571
beta-(Methylthio)benzeneethanol
CID 11367227
m-Fluorobenzyl n-butylxanthate
CID 129829372
m-Fluorobenzyl isobutylxanthate
CID 129829373
Ethoxy-phenethylsulfanyl-methanethione
CID 234034
Ethyl phenylthioacetate
CID 12284387
phenyl-thioacetic acid O-methyl ester
CID 12543360
O-(3-phenylpropyl) methylsulfanylmethanethioate
CID 15507760

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,3-oxathiolane-2-thione?
The IUPAC name of 4-phenyl-1,3-oxathiolane-2-thione (CID 10375443) is 4-phenyl-1,3-oxathiolane-2-thione.
What is the SMILES notation for 4-phenyl-1,3-oxathiolane-2-thione?
The canonical SMILES for 4-phenyl-1,3-oxathiolane-2-thione is S=C1OCC(c2ccccc2)S1.
What is the InChIKey of 4-phenyl-1,3-oxathiolane-2-thione?
The InChIKey is JTFNGUVZLCTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of 4-phenyl-1,3-oxathiolane-2-thione?
4-phenyl-1,3-oxathiolane-2-thione has a molecular weight of 196.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,3-oxathiolane-2-thione is sourced from PubChem (CID 10375443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).