5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane

C15H22O2S — CID 143191730

IUPAC5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane
SMILESCC.Cc1ccc(SC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C13H16O2S.C2H6/c1-9-4-6-10(7-5-9)16-11-8-13(2,3)15-12(11)14;1-2/h4-7,11H,8H2,1-3H3;1-2H3
InChIKeyBXKPZDUDSWOVDJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.21
Rot. Bonds2

About 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane

5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane (PubChem CID 143191730) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane
PubChem CID143191730
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane
SMILESCC.Cc1ccc(SC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C13H16O2S.C2H6/c1-9-4-6-10(7-5-9)16-11-8-13(2,3)15-12(11)14;1-2/h4-7,11H,8H2,1-3H3;1-2H3
InChIKeyBXKPZDUDSWOVDJ-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.21
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-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane?
The IUPAC name of 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane (CID 143191730) is 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane.
What is the SMILES notation for 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane?
The canonical SMILES for 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane is CC.Cc1ccc(SC2CC(C)(C)OC2=O)cc1.
What is the InChIKey of 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane?
The InChIKey is BXKPZDUDSWOVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S.C2H6/c1-9-4-6-10(7-5-9)16-11-8-13(2,3)15-12(11)14;1-2/h4-7,11H,8H2,1-3H3;1-2H3.
What are the key properties of 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane?
5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane has a molecular weight of 266.41 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane is sourced from PubChem (CID 143191730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).