1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one

C11H13ClO2S — CID 116830849

IUPAC1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)CCSC)cc1Cl
InChIInChI=1S/C11H13ClO2S/c1-14-11-4-3-8(7-9(11)12)10(13)5-6-15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyREGJPJWIZZJAHJ-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.28
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one

1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one (PubChem CID 116830849) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
PubChem CID116830849
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)CCSC)cc1Cl
InChIInChI=1S/C11H13ClO2S/c1-14-11-4-3-8(7-9(11)12)10(13)5-6-15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyREGJPJWIZZJAHJ-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
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4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
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2-(4-bromophenyl)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43161702
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
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[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one (CID 116830849) is 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one is COc1ccc(C(=O)CCSC)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one?
The InChIKey is REGJPJWIZZJAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-14-11-4-3-8(7-9(11)12)10(13)5-6-15-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one?
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one has a molecular weight of 244.74 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 116830849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).