(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one

C13H16O2S — CID 95330233

IUPAC(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one
SMILESCc1ccc(C)c(CS[C@@H]2CCOC2=O)c1
InChIInChI=1S/C13H16O2S/c1-9-3-4-10(2)11(7-9)8-16-12-5-6-15-13(12)14/h3-4,7,12H,5-6,8H2,1-2H3/t12-/m1/s1
InChIKeyWHBPWEDRHOTHOU-GFCCVEGCSA-N
MW236.34 g/mol
LogP2.85
Rot. Bonds3

About (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one

(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one (PubChem CID 95330233) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one
PubChem CID95330233
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one
SMILESCc1ccc(C)c(CS[C@@H]2CCOC2=O)c1
InChIInChI=1S/C13H16O2S/c1-9-3-4-10(2)11(7-9)8-16-12-5-6-15-13(12)14/h3-4,7,12H,5-6,8H2,1-2H3/t12-/m1/s1
InChIKeyWHBPWEDRHOTHOU-GFCCVEGCSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-methyl-2-pyridinyl)sulfanyl]oxolan-2-one
CID 59382501
(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 7247501
1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
1-(2,5-dimethylphenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543612
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
N-[(2,5-dimethylphenyl)methyl]-N-(oxan-4-yl)formamide
CID 145338580
3-[1-(2,5-dimethylphenyl)ethylamino]oxolan-2-one
CID 43824080
2-[(2,5-dimethylphenyl)methyl]oxirane
CID 14045723
3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione
CID 54032844
1-cyclohexylsulfanyl-3-(2,5-dimethylphenyl)propan-2-one
CID 65139678
3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one
CID 82841282
(2-oxooxolan-3-yl) 2-(2,5-dimethylphenoxy)acetate
CID 23994259

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one (CID 95330233) is (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one is Cc1ccc(C)c(CS[C@@H]2CCOC2=O)c1.
What is the InChIKey of (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one?
The InChIKey is WHBPWEDRHOTHOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-3-4-10(2)11(7-9)8-16-12-5-6-15-13(12)14/h3-4,7,12H,5-6,8H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one?
(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one is sourced from PubChem (CID 95330233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).