1-[(3-methylphenyl)methylsulfinyl]butan-2-one

C12H16O2S — CID 64637584

IUPAC1-[(3-methylphenyl)methylsulfinyl]butan-2-one
SMILESCCC(=O)CS(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-3-12(13)9-15(14)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyIGWYMPJWWPRFQC-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.22
Rot. Bonds5

About 1-[(3-methylphenyl)methylsulfinyl]butan-2-one

1-[(3-methylphenyl)methylsulfinyl]butan-2-one (PubChem CID 64637584) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfinyl]butan-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfinyl]butan-2-one
PubChem CID64637584
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-[(3-methylphenyl)methylsulfinyl]butan-2-one
SMILESCCC(=O)CS(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-3-12(13)9-15(14)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyIGWYMPJWWPRFQC-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
CID 64637394
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 154772767
2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756207
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
N-(3-cyanophenyl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 86927196
2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide
CID 110005672
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
CID 56827538
3-methylphenol;pentan-3-one
CID 174814011
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfinyl]butan-2-one?
The IUPAC name of 1-[(3-methylphenyl)methylsulfinyl]butan-2-one (CID 64637584) is 1-[(3-methylphenyl)methylsulfinyl]butan-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfinyl]butan-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfinyl]butan-2-one is CCC(=O)CS(=O)Cc1cccc(C)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfinyl]butan-2-one?
The InChIKey is IGWYMPJWWPRFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-12(13)9-15(14)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-[(3-methylphenyl)methylsulfinyl]butan-2-one?
1-[(3-methylphenyl)methylsulfinyl]butan-2-one has a molecular weight of 224.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfinyl]butan-2-one is sourced from PubChem (CID 64637584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).