1-(3-methoxyphenyl)sulfinylbutan-2-one

C11H14O3S — CID 64640851

IUPAC1-(3-methoxyphenyl)sulfinylbutan-2-one
SMILESCCC(=O)CS(=O)c1cccc(OC)c1
InChIInChI=1S/C11H14O3S/c1-3-9(12)8-15(13)11-6-4-5-10(7-11)14-2/h4-7H,3,8H2,1-2H3
InChIKeyDXDWHEUPFYXRDO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.78
Rot. Bonds5

About 1-(3-methoxyphenyl)sulfinylbutan-2-one

1-(3-methoxyphenyl)sulfinylbutan-2-one (PubChem CID 64640851) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)sulfinylbutan-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)sulfinylbutan-2-one
PubChem CID64640851
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(3-methoxyphenyl)sulfinylbutan-2-one
SMILESCCC(=O)CS(=O)c1cccc(OC)c1
InChIInChI=1S/C11H14O3S/c1-3-9(12)8-15(13)11-6-4-5-10(7-11)14-2/h4-7H,3,8H2,1-2H3
InChIKeyDXDWHEUPFYXRDO-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
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CID 75515923
N-[(S)-cyclopropyl(phenyl)methyl]-2-[(S)-(3-methoxyphenyl)sulfinyl]acetamide
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CID 106807932
4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80727831
5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)sulfinylbutan-2-one?
The IUPAC name of 1-(3-methoxyphenyl)sulfinylbutan-2-one (CID 64640851) is 1-(3-methoxyphenyl)sulfinylbutan-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)sulfinylbutan-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)sulfinylbutan-2-one is CCC(=O)CS(=O)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)sulfinylbutan-2-one?
The InChIKey is DXDWHEUPFYXRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-9(12)8-15(13)11-6-4-5-10(7-11)14-2/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)sulfinylbutan-2-one?
1-(3-methoxyphenyl)sulfinylbutan-2-one has a molecular weight of 226.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)sulfinylbutan-2-one is sourced from PubChem (CID 64640851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).