5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one

C13H16O2S — CID 11843226

IUPAC5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(SC2CC(=O)OC2(C)C)cc1
InChIInChI=1S/C13H16O2S/c1-9-4-6-10(7-5-9)16-11-8-12(14)15-13(11,2)3/h4-7,11H,8H2,1-3H3
InChIKeyVVRBYNYMRUTKNO-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.18
Rot. Bonds2

About 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one

5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one (PubChem CID 11843226) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one
PubChem CID11843226
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(SC2CC(=O)OC2(C)C)cc1
InChIInChI=1S/C13H16O2S/c1-9-4-6-10(7-5-9)16-11-8-12(14)15-13(11,2)3/h4-7,11H,8H2,1-3H3
InChIKeyVVRBYNYMRUTKNO-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
14738-27-3
CID 271492
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
1-[(4-Methylphenyl)sulfanyl]cyclopentane-1-carboxylic acid
CID 61344748
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
Acetic acid 1-(p-tolylsulfanylcarbonyl)-butyl ester
CID 24972414

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one?
The IUPAC name of 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one (CID 11843226) is 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one?
The canonical SMILES for 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one is Cc1ccc(SC2CC(=O)OC2(C)C)cc1.
What is the InChIKey of 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one?
The InChIKey is VVRBYNYMRUTKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-4-6-10(7-5-9)16-11-8-12(14)15-13(11,2)3/h4-7,11H,8H2,1-3H3.
What are the key properties of 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one?
5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one has a molecular weight of 236.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 11843226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).