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

C9H12O2S — CID 102837236

IUPAC2-(2-methylthiophen-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccsc1C
InChIInChI=1S/C9H12O2S/c1-3-7(9(10)11)8-4-5-12-6(8)2/h4-5,7H,3H2,1-2H3,(H,10,11)
InChIKeyVWAXPOFXYIASKS-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.63
Rot. Bonds3

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

2-(2-methylthiophen-3-yl)butanoic acid (PubChem CID 102837236) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-(2-methylthiophen-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-methylthiophen-3-yl)butanoic acid
PubChem CID102837236
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name2-(2-methylthiophen-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccsc1C
InChIInChI=1S/C9H12O2S/c1-3-7(9(10)11)8-4-5-12-6(8)2/h4-5,7H,3H2,1-2H3,(H,10,11)
InChIKeyVWAXPOFXYIASKS-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
2-(2-chlorothiophen-3-yl)pentanoic acid
CID 168975341
2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid
CID 91307297
2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid
CID 141268834
2-(2-methylthiophen-3-yl)acetic acid
CID 768693
2-thieno[3,2-d]pyrimidin-4-ylbutanoic acid
CID 104572046
2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid
CID 174694618
2-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)butanoic acid
CID 116887132
2-(4-methyl-1,3-thiazol-2-yl)butanoic acid
CID 66752054
N,2-diethyl-1-(2-methylthiophen-3-yl)butan-1-amine
CID 102841988

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthiophen-3-yl)butanoic acid?
The IUPAC name of 2-(2-methylthiophen-3-yl)butanoic acid (CID 102837236) is 2-(2-methylthiophen-3-yl)butanoic acid.
What is the SMILES notation for 2-(2-methylthiophen-3-yl)butanoic acid?
The canonical SMILES for 2-(2-methylthiophen-3-yl)butanoic acid is CCC(C(=O)O)c1ccsc1C.
What is the InChIKey of 2-(2-methylthiophen-3-yl)butanoic acid?
The InChIKey is VWAXPOFXYIASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-3-7(9(10)11)8-4-5-12-6(8)2/h4-5,7H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-methylthiophen-3-yl)butanoic acid?
2-(2-methylthiophen-3-yl)butanoic acid has a molecular weight of 184.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthiophen-3-yl)butanoic acid is sourced from PubChem (CID 102837236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).