2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone

C13H16O2S — CID 66087155

IUPAC2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone
SMILESCc1cccc(SCC(=O)C2CCOC2)c1
InChIInChI=1S/C13H16O2S/c1-10-3-2-4-12(7-10)16-9-13(14)11-5-6-15-8-11/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyALELHXCTDRTZGR-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.69
Rot. Bonds4

About 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone

2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone (PubChem CID 66087155) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone
PubChem CID66087155
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone
SMILESCc1cccc(SCC(=O)C2CCOC2)c1
InChIInChI=1S/C13H16O2S/c1-10-3-2-4-12(7-10)16-9-13(14)11-5-6-15-8-11/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyALELHXCTDRTZGR-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66142772
2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693415
2-(5-methylpyrimidin-2-yl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693508
2-(N-ethyl-3-methylanilino)-1-(oxolan-3-yl)ethanone
CID 113448721
2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756207
4-methyl-1-[2-oxo-2-(oxolan-3-yl)ethyl]pyridin-2-one
CID 104751404
2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693468
2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921263
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone
CID 104693610
2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
CID 104756231
2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909435
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone (CID 66087155) is 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone is Cc1cccc(SCC(=O)C2CCOC2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The InChIKey is ALELHXCTDRTZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10-3-2-4-12(7-10)16-9-13(14)11-5-6-15-8-11/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone has a molecular weight of 236.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 66087155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).