1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone

C13H16O2S — CID 64661703

IUPAC1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2CCOC2)c1
InChIInChI=1S/C13H16O2S/c1-10(14)12-3-2-4-13(7-12)16-9-11-5-6-15-8-11/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyUANHXRKCBDVENK-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.02
Rot. Bonds4

About 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone

1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone (PubChem CID 64661703) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone
PubChem CID64661703
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2CCOC2)c1
InChIInChI=1S/C13H16O2S/c1-10(14)12-3-2-4-13(7-12)16-9-11-5-6-15-8-11/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyUANHXRKCBDVENK-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
CID 103140399
1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone
CID 79229444
2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348132
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
CID 66397216
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
3-acetyl-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61253542
N-(3-acetylphenyl)-2-(oxan-4-yl)acetamide
CID 110861044
1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone
CID 64774486
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
N-(3-acetylphenyl)oxolane-3-carboxamide
CID 61276696
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone (CID 64661703) is 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone is CC(=O)c1cccc(SCC2CCOC2)c1.
What is the InChIKey of 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone?
The InChIKey is UANHXRKCBDVENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10(14)12-3-2-4-13(7-12)16-9-11-5-6-15-8-11/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone?
1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone has a molecular weight of 236.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 64661703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).