1-(4-chloro-3-methylsulfanylphenyl)propan-1-one

C10H11ClOS — CID 118854904

IUPAC1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(Cl)c(SC)c1
InChIInChI=1S/C10H11ClOS/c1-3-9(12)7-4-5-8(11)10(6-7)13-2/h4-6H,3H2,1-2H3
InChIKeyGLTIPMVFCYUZRP-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.65
Rot. Bonds3

About 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one

1-(4-chloro-3-methylsulfanylphenyl)propan-1-one (PubChem CID 118854904) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
PubChem CID118854904
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(Cl)c(SC)c1
InChIInChI=1S/C10H11ClOS/c1-3-9(12)7-4-5-8(11)10(6-7)13-2/h4-6H,3H2,1-2H3
InChIKeyGLTIPMVFCYUZRP-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-chloro-3-phenylphenyl)propan-1-one
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1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one
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1-(3-chloro-1H-indol-6-yl)propan-1-one
CID 69029999
1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone
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1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
CID 12850094
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
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ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one (CID 118854904) is 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one is CCC(=O)c1ccc(Cl)c(SC)c1.
What is the InChIKey of 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one?
The InChIKey is GLTIPMVFCYUZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-3-9(12)7-4-5-8(11)10(6-7)13-2/h4-6H,3H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one?
1-(4-chloro-3-methylsulfanylphenyl)propan-1-one has a molecular weight of 214.72 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 118854904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).