3-thiophen-2-yloctanoic acid

C12H18O2S — CID 57187162

IUPAC3-thiophen-2-yloctanoic acid
SMILESCCCCCC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H18O2S/c1-2-3-4-6-10(9-12(13)14)11-7-5-8-15-11/h5,7-8,10H,2-4,6,9H2,1H3,(H,13,14)
InChIKeyPWONLJUIGBJPJU-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.89
Rot. Bonds7

About 3-thiophen-2-yloctanoic acid

3-thiophen-2-yloctanoic acid (PubChem CID 57187162) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-thiophen-2-yloctanoic acid.

Molecular Properties

Compound Name3-thiophen-2-yloctanoic acid
PubChem CID57187162
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-thiophen-2-yloctanoic acid
SMILESCCCCCC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H18O2S/c1-2-3-4-6-10(9-12(13)14)11-7-5-8-15-11/h5,7-8,10H,2-4,6,9H2,1H3,(H,13,14)
InChIKeyPWONLJUIGBJPJU-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-tetradecan-7-ylthiophene
CID 137450901
2-heptadecan-5-ylthiophene
CID 19734009
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 82128267
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
3-(1-benzothiophen-2-yl)octanoic acid
CID 66764559
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
methyl 2-thiophen-2-yloctanoate
CID 67745736
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
2-(1-bromononyl)thiophene
CID 65427153
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yloctanoic acid?
The IUPAC name of 3-thiophen-2-yloctanoic acid (CID 57187162) is 3-thiophen-2-yloctanoic acid.
What is the SMILES notation for 3-thiophen-2-yloctanoic acid?
The canonical SMILES for 3-thiophen-2-yloctanoic acid is CCCCCC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-thiophen-2-yloctanoic acid?
The InChIKey is PWONLJUIGBJPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-3-4-6-10(9-12(13)14)11-7-5-8-15-11/h5,7-8,10H,2-4,6,9H2,1H3,(H,13,14).
What are the key properties of 3-thiophen-2-yloctanoic acid?
3-thiophen-2-yloctanoic acid has a molecular weight of 226.34 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yloctanoic acid is sourced from PubChem (CID 57187162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).