1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone

C10H11ClOS — CID 23213262

IUPAC1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(C)=O)c(Cl)c1C
InChIInChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3
InChIKeyZSHNSXSONOHWNB-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.57
Rot. Bonds2

About 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone

1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone (PubChem CID 23213262) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone
PubChem CID23213262
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(C)=O)c(Cl)c1C
InChIInChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3
InChIKeyZSHNSXSONOHWNB-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone (CID 23213262) is 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone is CSc1ccc(C(C)=O)c(Cl)c1C.
What is the InChIKey of 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone?
The InChIKey is ZSHNSXSONOHWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3.
What are the key properties of 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone?
1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone has a molecular weight of 214.72 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 23213262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).