2-(2-thiophen-2-ylbutyl)benzoic acid

C15H16O2S — CID 23341830

IUPAC2-(2-thiophen-2-ylbutyl)benzoic acid
SMILESCCC(Cc1ccccc1C(=O)O)c1cccs1
InChIInChI=1S/C15H16O2S/c1-2-11(14-8-5-9-18-14)10-12-6-3-4-7-13(12)15(16)17/h3-9,11H,2,10H2,1H3,(H,16,17)
InChIKeyZSHHOUKPYHVKOV-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.18
Rot. Bonds5

About 2-(2-thiophen-2-ylbutyl)benzoic acid

2-(2-thiophen-2-ylbutyl)benzoic acid (PubChem CID 23341830) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(2-thiophen-2-ylbutyl)benzoic acid.

Molecular Properties

Compound Name2-(2-thiophen-2-ylbutyl)benzoic acid
PubChem CID23341830
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2-(2-thiophen-2-ylbutyl)benzoic acid
SMILESCCC(Cc1ccccc1C(=O)O)c1cccs1
InChIInChI=1S/C15H16O2S/c1-2-11(14-8-5-9-18-14)10-12-6-3-4-7-13(12)15(16)17/h3-9,11H,2,10H2,1H3,(H,16,17)
InChIKeyZSHHOUKPYHVKOV-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 56828599
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
3-thiophen-2-ylpentanal
CID 83827070
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
2-[(2S)-2-(carboxyamino)propyl]benzoic acid
CID 69006409
2-(2-oxobutyl)benzoic acid
CID 12758327
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
2-(2-carboxy-2-phenylethyl)benzoic acid
CID 67665092
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
2-thiophen-2-ylbutyl 2-methylprop-2-enoate
CID 56999397
2-ethylbenzoic acid;ethyl 2-methylbenzoate
CID 175978347

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-2-ylbutyl)benzoic acid?
The IUPAC name of 2-(2-thiophen-2-ylbutyl)benzoic acid (CID 23341830) is 2-(2-thiophen-2-ylbutyl)benzoic acid.
What is the SMILES notation for 2-(2-thiophen-2-ylbutyl)benzoic acid?
The canonical SMILES for 2-(2-thiophen-2-ylbutyl)benzoic acid is CCC(Cc1ccccc1C(=O)O)c1cccs1.
What is the InChIKey of 2-(2-thiophen-2-ylbutyl)benzoic acid?
The InChIKey is ZSHHOUKPYHVKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-2-11(14-8-5-9-18-14)10-12-6-3-4-7-13(12)15(16)17/h3-9,11H,2,10H2,1H3,(H,16,17).
What are the key properties of 2-(2-thiophen-2-ylbutyl)benzoic acid?
2-(2-thiophen-2-ylbutyl)benzoic acid has a molecular weight of 260.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-2-ylbutyl)benzoic acid is sourced from PubChem (CID 23341830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).