3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid

C12H16O3S — CID 61302341

IUPAC3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
SMILESCc1ccc(S(=O)CC(C)C(=O)O)cc1C
InChIInChI=1S/C12H16O3S/c1-8-4-5-11(6-9(8)2)16(15)7-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)
InChIKeyJDEOFAMKNJTQSQ-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.13
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid

3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid (PubChem CID 61302341) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
PubChem CID61302341
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
SMILESCc1ccc(S(=O)CC(C)C(=O)O)cc1C
InChIInChI=1S/C12H16O3S/c1-8-4-5-11(6-9(8)2)16(15)7-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)
InChIKeyJDEOFAMKNJTQSQ-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)sulfinyl-2-methylpropanoic acid
CID 61304128
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
CID 65475192
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
2-(3,4-dimethylphenyl)sulfinyl-1-phenylethanamine
CID 64659861
3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
CID 64693818
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-(3,4-dimethylphenyl)sulfinylpentan-3-one
CID 64869141
1-cyclopropyl-2-(3,4-dimethylphenyl)sulfinylethanamine
CID 64659864
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388
6-(3,4-dimethylphenyl)sulfinylhexan-3-one
CID 106808594
2-(3,4-dimethylphenyl)sulfinyl-1-(5-methylthiophen-2-yl)ethanone
CID 64636687

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid (CID 61302341) is 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid is Cc1ccc(S(=O)CC(C)C(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid?
The InChIKey is JDEOFAMKNJTQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8-4-5-11(6-9(8)2)16(15)7-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14).
What are the key properties of 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid?
3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 61302341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).