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

C9H8ClFOS — CID 171367885

IUPAC1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
SMILESCSc1c(F)ccc(C(C)=O)c1Cl
InChIInChI=1S/C9H8ClFOS/c1-5(12)6-3-4-7(11)9(13-2)8(6)10/h3-4H,1-2H3
InChIKeyCZVIOXYYDQHUNR-UHFFFAOYSA-N
MW218.68 g/mol
LogP3.40
Rot. Bonds2

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

1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone (PubChem CID 171367885) has the molecular formula C9H8ClFOS and a molecular weight of 218.68 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
PubChem CID171367885
Molecular FormulaC9H8ClFOS
Molecular Weight218.68 g/mol
Exact Mass218.00
IUPAC Name1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
SMILESCSc1c(F)ccc(C(C)=O)c1Cl
InChIInChI=1S/C9H8ClFOS/c1-5(12)6-3-4-7(11)9(13-2)8(6)10/h3-4H,1-2H3
InChIKeyCZVIOXYYDQHUNR-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone (CID 171367885) is 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone is CSc1c(F)ccc(C(C)=O)c1Cl.
What is the InChIKey of 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone?
The InChIKey is CZVIOXYYDQHUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFOS/c1-5(12)6-3-4-7(11)9(13-2)8(6)10/h3-4H,1-2H3.
What are the key properties of 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone?
1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone has a molecular weight of 218.68 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 171367885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).