1-(2-chloro-4-methylsulfanylphenyl)propan-2-one

C10H11ClOS — CID 130894787

IUPAC1-(2-chloro-4-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccc(CC(C)=O)c(Cl)c1
InChIInChI=1S/C10H11ClOS/c1-7(12)5-8-3-4-9(13-2)6-10(8)11/h3-4,6H,5H2,1-2H3
InChIKeyMAPVAWJJOHZPOV-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.19
Rot. Bonds3

About 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one

1-(2-chloro-4-methylsulfanylphenyl)propan-2-one (PubChem CID 130894787) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylsulfanylphenyl)propan-2-one
PubChem CID130894787
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-(2-chloro-4-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccc(CC(C)=O)c(Cl)c1
InChIInChI=1S/C10H11ClOS/c1-7(12)5-8-3-4-9(13-2)6-10(8)11/h3-4,6H,5H2,1-2H3
InChIKeyMAPVAWJJOHZPOV-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
3-(2-chloro-5-methylsulfanylphenyl)propanal
CID 117306128
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
2-chloro-1-ethyl-4-(4-methylsulfanylphenyl)benzene
CID 143541778
N-(2-ethyl-5-methylsulfanylphenyl)acetamide
CID 91881108
(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
CID 22058667
2-chloro-1-iodo-4-methylsulfanylbenzene
CID 67280544
N-[(2-chloro-5-methylsulfanylphenyl)methyl]hydroxylamine
CID 117292277
1-(2-chloro-5-methylphenyl)propan-2-one
CID 58483794
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one
CID 174941517
3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
CID 91881319

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one (CID 130894787) is 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one is CSc1ccc(CC(C)=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one?
The InChIKey is MAPVAWJJOHZPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-7(12)5-8-3-4-9(13-2)6-10(8)11/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one?
1-(2-chloro-4-methylsulfanylphenyl)propan-2-one has a molecular weight of 214.72 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 130894787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).