2-[(3-methylphenyl)methylsulfinyl]butanoic acid

C12H16O3S — CID 62766231

IUPAC2-[(3-methylphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O3S/c1-3-11(12(13)14)16(15)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyJODBDKRKACYAPV-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.11
Rot. Bonds5

About 2-[(3-methylphenyl)methylsulfinyl]butanoic acid

2-[(3-methylphenyl)methylsulfinyl]butanoic acid (PubChem CID 62766231) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfinyl]butanoic acid
PubChem CID62766231
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[(3-methylphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O3S/c1-3-11(12(13)14)16(15)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyJODBDKRKACYAPV-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
2-[(6-methyl-2-pyridinyl)methylsulfinyl]butanoic acid
CID 105355701
2-benzylsulfinyl-1-phenylbutan-1-one
CID 64640654
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]butanoic acid (CID 62766231) is 2-[(3-methylphenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfinyl]butanoic acid?
The InChIKey is JODBDKRKACYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-11(12(13)14)16(15)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-methylphenyl)methylsulfinyl]butanoic acid?
2-[(3-methylphenyl)methylsulfinyl]butanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 62766231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).