2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one

C11H12O3S — CID 139899567

IUPAC2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one
SMILESCOc1ccccc1C1OC(=O)C(C)S1
InChIInChI=1S/C11H12O3S/c1-7-10(12)14-11(15-7)8-5-3-4-6-9(8)13-2/h3-7,11H,1-2H3
InChIKeyYCPAZVCYWFBFGK-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.37
Rot. Bonds2

About 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one

2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one (PubChem CID 139899567) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one
PubChem CID139899567
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one
SMILESCOc1ccccc1C1OC(=O)C(C)S1
InChIInChI=1S/C11H12O3S/c1-7-10(12)14-11(15-7)8-5-3-4-6-9(8)13-2/h3-7,11H,1-2H3
InChIKeyYCPAZVCYWFBFGK-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxyphenyl)-4-methyl-1,3-oxathiolan-5-one
CID 139899543
4-methyl-2-phenyl-1,3-oxathiolan-5-one
CID 12581976
(5S)-5-(2-methoxyphenyl)oxolan-2-one
CID 10750262
(4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402509
ethene;(5R)-5-(2-methoxyphenyl)oxolan-2-one
CID 163229025
ethane;3-(2-methoxyphenyl)-3H-1-benzofuran-2-one
CID 91371592
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397
3-tert-butyl-4-(2-methoxyphenyl)oxolane-2,5-dione
CID 102002061
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
1-methoxy-2-(2-methylcyclopropyl)benzene
CID 12651013
8-methoxy-4-methyl-4H-isochromene-1,3-dione
CID 11790367

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one?
The IUPAC name of 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one (CID 139899567) is 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one is COc1ccccc1C1OC(=O)C(C)S1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one?
The InChIKey is YCPAZVCYWFBFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7-10(12)14-11(15-7)8-5-3-4-6-9(8)13-2/h3-7,11H,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one?
2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one has a molecular weight of 224.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 139899567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).