1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone

C13H15ClO2S — CID 106494659

IUPAC1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCC2CCCO2)cc1Cl
InChIInChI=1S/C13H15ClO2S/c1-9(15)12-5-4-11(7-13(12)14)17-8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyGLALYNZVBCJKEK-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.81
Rot. Bonds4

About 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone

1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone (PubChem CID 106494659) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
PubChem CID106494659
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCC2CCCO2)cc1Cl
InChIInChI=1S/C13H15ClO2S/c1-9(15)12-5-4-11(7-13(12)14)17-8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyGLALYNZVBCJKEK-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 106496534
1-[5-(oxolan-2-ylmethylsulfanyl)furan-2-yl]ethanone
CID 106494662
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495124
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 106493760
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 107198873
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
2-[(4-phenylphenyl)sulfanylmethyl]oxolane
CID 60518989

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone (CID 106494659) is 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(SCC2CCCO2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone?
The InChIKey is GLALYNZVBCJKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-9(15)12-5-4-11(7-13(12)14)17-8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone?
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone has a molecular weight of 270.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 106494659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).