4-(3,5-dimethylthiophen-2-yl)butanoic acid

C10H14O2S — CID 81157302

IUPAC4-(3,5-dimethylthiophen-2-yl)butanoic acid
SMILESCc1cc(C)c(CCCC(=O)O)s1
InChIInChI=1S/C10H14O2S/c1-7-6-8(2)13-9(7)4-3-5-10(11)12/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyHKYKHCMXRFBWGJ-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.77
Rot. Bonds4

About 4-(3,5-dimethylthiophen-2-yl)butanoic acid

4-(3,5-dimethylthiophen-2-yl)butanoic acid (PubChem CID 81157302) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(3,5-dimethylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylthiophen-2-yl)butanoic acid
PubChem CID81157302
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name4-(3,5-dimethylthiophen-2-yl)butanoic acid
SMILESCc1cc(C)c(CCCC(=O)O)s1
InChIInChI=1S/C10H14O2S/c1-7-6-8(2)13-9(7)4-3-5-10(11)12/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyHKYKHCMXRFBWGJ-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethylthiophen-2-yl)acetic acid
CID 21260742
3-(3-chloro-5-methylthiophen-2-yl)propanoic acid
CID 83882153
6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid
CID 81157398
4-[(5-ethyl-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 43240394
3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid
CID 21313675
4-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 83893330
5-(3,5-dimethylthiophen-2-yl)-3-methylpentan-1-amine
CID 81157828
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid
CID 119347007
3,5-dimethylthiophene-2-carboxylic acid
CID 819558
4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 145363135

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylthiophen-2-yl)butanoic acid?
The IUPAC name of 4-(3,5-dimethylthiophen-2-yl)butanoic acid (CID 81157302) is 4-(3,5-dimethylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 4-(3,5-dimethylthiophen-2-yl)butanoic acid?
The canonical SMILES for 4-(3,5-dimethylthiophen-2-yl)butanoic acid is Cc1cc(C)c(CCCC(=O)O)s1.
What is the InChIKey of 4-(3,5-dimethylthiophen-2-yl)butanoic acid?
The InChIKey is HKYKHCMXRFBWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-7-6-8(2)13-9(7)4-3-5-10(11)12/h6H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-(3,5-dimethylthiophen-2-yl)butanoic acid?
4-(3,5-dimethylthiophen-2-yl)butanoic acid has a molecular weight of 198.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 81157302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).