1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone

C9H8Cl2OS — CID 11107298

IUPAC1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone
SMILESCSc1c(C(C)=O)ccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2OS/c1-5(12)6-3-4-7(10)8(11)9(6)13-2/h3-4H,1-2H3
InChIKeyWLLNXIZFXQUFBM-UHFFFAOYSA-N
MW235.13 g/mol
LogP3.92
Rot. Bonds2

About 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone

1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone (PubChem CID 11107298) has the molecular formula C9H8Cl2OS and a molecular weight of 235.13 g/mol. Its IUPAC name is 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone
PubChem CID11107298
Molecular FormulaC9H8Cl2OS
Molecular Weight235.13 g/mol
Exact Mass233.97
IUPAC Name1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone
SMILESCSc1c(C(C)=O)ccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2OS/c1-5(12)6-3-4-7(10)8(11)9(6)13-2/h3-4H,1-2H3
InChIKeyWLLNXIZFXQUFBM-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone (CID 11107298) is 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone is CSc1c(C(C)=O)ccc(Cl)c1Cl.
What is the InChIKey of 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone?
The InChIKey is WLLNXIZFXQUFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2OS/c1-5(12)6-3-4-7(10)8(11)9(6)13-2/h3-4H,1-2H3.
What are the key properties of 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone?
1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone has a molecular weight of 235.13 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloro-2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 11107298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).