1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

C14H18O2S — CID 106495051

IUPAC1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSCC2CCCO2)cc1
InChIInChI=1S/C14H18O2S/c1-11-4-6-12(7-5-11)14(15)10-17-9-13-3-2-8-16-13/h4-7,13H,2-3,8-10H2,1H3
InChIKeyUGCOKYVQHQOILD-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.09
Rot. Bonds5

About 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (PubChem CID 106495051) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
PubChem CID106495051
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSCC2CCCO2)cc1
InChIInChI=1S/C14H18O2S/c1-11-4-6-12(7-5-11)14(15)10-17-9-13-3-2-8-16-13/h4-7,13H,2-3,8-10H2,1H3
InChIKeyUGCOKYVQHQOILD-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495124
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 135573892
(4-methylphenyl)-[4-(oxolan-2-ylmethyl)cyclohexyl]methanone
CID 144801748
1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495123
1-(4-fluorophenyl)-3-(oxolan-2-ylmethylsulfanyl)propan-2-one
CID 106495067
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
CID 106493580
1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone
CID 106495061

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (CID 106495051) is 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is Cc1ccc(C(=O)CSCC2CCCO2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The InChIKey is UGCOKYVQHQOILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11-4-6-12(7-5-11)14(15)10-17-9-13-3-2-8-16-13/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone has a molecular weight of 250.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 106495051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).