4-(5-methylthiophen-2-yl)butanoic acid

C9H12O2S — CID 28744225

IUPAC4-(5-methylthiophen-2-yl)butanoic acid
SMILESCc1ccc(CCCC(=O)O)s1
InChIInChI=1S/C9H12O2S/c1-7-5-6-8(12-7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyDRMBJKVWELALCR-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.46
Rot. Bonds4

About 4-(5-methylthiophen-2-yl)butanoic acid

4-(5-methylthiophen-2-yl)butanoic acid (PubChem CID 28744225) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)butanoic acid
PubChem CID28744225
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name4-(5-methylthiophen-2-yl)butanoic acid
SMILESCc1ccc(CCCC(=O)O)s1
InChIInChI=1S/C9H12O2S/c1-7-5-6-8(12-7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyDRMBJKVWELALCR-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)butanoic acid?
The IUPAC name of 4-(5-methylthiophen-2-yl)butanoic acid (CID 28744225) is 4-(5-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for 4-(5-methylthiophen-2-yl)butanoic acid is Cc1ccc(CCCC(=O)O)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)butanoic acid?
The InChIKey is DRMBJKVWELALCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7-5-6-8(12-7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-(5-methylthiophen-2-yl)butanoic acid?
4-(5-methylthiophen-2-yl)butanoic acid has a molecular weight of 184.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 28744225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).