3-[(3-methylphenyl)methylsulfinyl]butan-2-one

C12H16O2S — CID 64637393

IUPAC3-[(3-methylphenyl)methylsulfinyl]butan-2-one
SMILESCC(=O)C(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-9-5-4-6-12(7-9)8-15(14)11(3)10(2)13/h4-7,11H,8H2,1-3H3
InChIKeyUMLWKWZSQGMHCH-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.22
Rot. Bonds4

About 3-[(3-methylphenyl)methylsulfinyl]butan-2-one

3-[(3-methylphenyl)methylsulfinyl]butan-2-one (PubChem CID 64637393) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfinyl]butan-2-one.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfinyl]butan-2-one
PubChem CID64637393
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name3-[(3-methylphenyl)methylsulfinyl]butan-2-one
SMILESCC(=O)C(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-9-5-4-6-12(7-9)8-15(14)11(3)10(2)13/h4-7,11H,8H2,1-3H3
InChIKeyUMLWKWZSQGMHCH-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95278864
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
CID 64635129
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965
(2R)-N-(2-fluorophenyl)-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95169183
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfinyl]butan-2-one?
The IUPAC name of 3-[(3-methylphenyl)methylsulfinyl]butan-2-one (CID 64637393) is 3-[(3-methylphenyl)methylsulfinyl]butan-2-one.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfinyl]butan-2-one?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfinyl]butan-2-one is CC(=O)C(C)S(=O)Cc1cccc(C)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfinyl]butan-2-one?
The InChIKey is UMLWKWZSQGMHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9-5-4-6-12(7-9)8-15(14)11(3)10(2)13/h4-7,11H,8H2,1-3H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfinyl]butan-2-one?
3-[(3-methylphenyl)methylsulfinyl]butan-2-one has a molecular weight of 224.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfinyl]butan-2-one is sourced from PubChem (CID 64637393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).