4-methyl-2-phenyl-1,3-oxathiolan-5-one

C10H10O2S — CID 12581976

IUPAC4-methyl-2-phenyl-1,3-oxathiolan-5-one
SMILESCC1SC(c2ccccc2)OC1=O
InChIInChI=1S/C10H10O2S/c1-7-9(11)12-10(13-7)8-5-3-2-4-6-8/h2-7,10H,1H3
InChIKeyZBSOCBNRYWMUDQ-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.36
Rot. Bonds1

About 4-methyl-2-phenyl-1,3-oxathiolan-5-one

4-methyl-2-phenyl-1,3-oxathiolan-5-one (PubChem CID 12581976) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 4-methyl-2-phenyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name4-methyl-2-phenyl-1,3-oxathiolan-5-one
PubChem CID12581976
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name4-methyl-2-phenyl-1,3-oxathiolan-5-one
SMILESCC1SC(c2ccccc2)OC1=O
InChIInChI=1S/C10H10O2S/c1-7-9(11)12-10(13-7)8-5-3-2-4-6-8/h2-7,10H,1H3
InChIKeyZBSOCBNRYWMUDQ-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-1,3-oxathiolan-5-one?
The IUPAC name of 4-methyl-2-phenyl-1,3-oxathiolan-5-one (CID 12581976) is 4-methyl-2-phenyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 4-methyl-2-phenyl-1,3-oxathiolan-5-one?
The canonical SMILES for 4-methyl-2-phenyl-1,3-oxathiolan-5-one is CC1SC(c2ccccc2)OC1=O.
What is the InChIKey of 4-methyl-2-phenyl-1,3-oxathiolan-5-one?
The InChIKey is ZBSOCBNRYWMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-7-9(11)12-10(13-7)8-5-3-2-4-6-8/h2-7,10H,1H3.
What are the key properties of 4-methyl-2-phenyl-1,3-oxathiolan-5-one?
4-methyl-2-phenyl-1,3-oxathiolan-5-one has a molecular weight of 194.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 12581976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).