3-methyl-2-(4-methylthiophen-2-yl)butanoic acid

C10H14O2S — CID 23317022

IUPAC3-methyl-2-(4-methylthiophen-2-yl)butanoic acid
SMILESCc1csc(C(C(=O)O)C(C)C)c1
InChIInChI=1S/C10H14O2S/c1-6(2)9(10(11)12)8-4-7(3)5-13-8/h4-6,9H,1-3H3,(H,11,12)
InChIKeyUESKAGCETCYOOG-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.88
Rot. Bonds3

About 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid

3-methyl-2-(4-methylthiophen-2-yl)butanoic acid (PubChem CID 23317022) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methylthiophen-2-yl)butanoic acid
PubChem CID23317022
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-methyl-2-(4-methylthiophen-2-yl)butanoic acid
SMILESCc1csc(C(C(=O)O)C(C)C)c1
InChIInChI=1S/C10H14O2S/c1-6(2)9(10(11)12)8-4-7(3)5-13-8/h4-6,9H,1-3H3,(H,11,12)
InChIKeyUESKAGCETCYOOG-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-bis(4-methylthiophen-2-yl)pentan-3-one
CID 67705817
2-(4-methylthiophen-2-yl)propanamide
CID 90822856
(1S)-2-methyl-1-(4-methylthiophen-2-yl)propan-1-amine
CID 55293617
(3S)-3-amino-2,2-dimethyl-3-(4-methylthiophen-2-yl)propanoic acid
CID 130623525
1-amino-1-(4-methylthiophen-2-yl)propan-2-ol
CID 55283060
2-[methyl-(4-methylthiophene-2-carbonyl)amino]propanoic acid
CID 110836780
(2S)-2-amino-N-[(4-methylthiophen-2-yl)methyl]propanamide
CID 131107412
2,2,2-trifluoro-1-(4-methylthiophen-2-yl)ethanol
CID 144518338
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate
CID 57362735
2-(4-methylthiophen-2-yl)-1-morpholin-2-ylpropan-1-one
CID 175355720
3-(dimethylamino)-1-(4-methylthiophen-2-yl)propan-1-ol
CID 91882089

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid (CID 23317022) is 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid is Cc1csc(C(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid?
The InChIKey is UESKAGCETCYOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-6(2)9(10(11)12)8-4-7(3)5-13-8/h4-6,9H,1-3H3,(H,11,12).
What are the key properties of 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid?
3-methyl-2-(4-methylthiophen-2-yl)butanoic acid has a molecular weight of 198.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 23317022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).