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

C10H10O2S — CID 12581977

IUPAC2-methyl-4-phenyl-1,3-oxathiolan-5-one
SMILESCC1OC(=O)C(c2ccccc2)S1
InChIInChI=1S/C10H10O2S/c1-7-12-10(11)9(13-7)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKeyLLJRDHUUYNQKEP-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.36
Rot. Bonds1

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

2-methyl-4-phenyl-1,3-oxathiolan-5-one (PubChem CID 12581977) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-methyl-4-phenyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-1,3-oxathiolan-5-one
PubChem CID12581977
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name2-methyl-4-phenyl-1,3-oxathiolan-5-one
SMILESCC1OC(=O)C(c2ccccc2)S1
InChIInChI=1S/C10H10O2S/c1-7-12-10(11)9(13-7)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKeyLLJRDHUUYNQKEP-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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Related Compounds

4-methyl-2-phenyl-1,3-oxathiolan-5-one
CID 12581976
(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 18730132
(2S,4R)-4-fluoro-2-phenyl-1,3-oxathiolan-5-one
CID 10750460
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
4-methyl-5-phenyl-1,3,2-dioxathiolane 2-oxide
CID 14925068
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
(2S,3R)-2-methyl-3-phenylthiirane
CID 134929070
2,5-diphenyl-1,3-dioxane-4,6-dione
CID 10683306
6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one
CID 15141436
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-1,3-oxathiolan-5-one?
The IUPAC name of 2-methyl-4-phenyl-1,3-oxathiolan-5-one (CID 12581977) is 2-methyl-4-phenyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-methyl-4-phenyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2-methyl-4-phenyl-1,3-oxathiolan-5-one is CC1OC(=O)C(c2ccccc2)S1.
What is the InChIKey of 2-methyl-4-phenyl-1,3-oxathiolan-5-one?
The InChIKey is LLJRDHUUYNQKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-7-12-10(11)9(13-7)8-5-3-2-4-6-8/h2-7,9H,1H3.
What are the key properties of 2-methyl-4-phenyl-1,3-oxathiolan-5-one?
2-methyl-4-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 2-methyl-4-phenyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 12581977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).