3-(1-benzothiophen-2-yl)octanoic acid

C16H20O2S — CID 66764559

IUPAC3-(1-benzothiophen-2-yl)octanoic acid
SMILESCCCCCC(CC(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C16H20O2S/c1-2-3-4-7-13(11-16(17)18)15-10-12-8-5-6-9-14(12)19-15/h5-6,8-10,13H,2-4,7,11H2,1H3,(H,17,18)
InChIKeyMBMQVOFICOMWAP-UHFFFAOYSA-N
MW276.40 g/mol
LogP5.04
Rot. Bonds7

About 3-(1-benzothiophen-2-yl)octanoic acid

3-(1-benzothiophen-2-yl)octanoic acid (PubChem CID 66764559) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)octanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)octanoic acid
PubChem CID66764559
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name3-(1-benzothiophen-2-yl)octanoic acid
SMILESCCCCCC(CC(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C16H20O2S/c1-2-3-4-7-13(11-16(17)18)15-10-12-8-5-6-9-14(12)19-15/h5-6,8-10,13H,2-4,7,11H2,1H3,(H,17,18)
InChIKeyMBMQVOFICOMWAP-UHFFFAOYSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.40
LogP ≤ 55.04
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

1-(1-benzothiophen-2-yl)nonan-1-ol
CID 115784008
3-thiophen-2-yloctanoic acid
CID 57187162
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
1-(1-benzothiophen-2-yl)-N-ethylnonan-1-amine
CID 115835557
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
2-[1-(1-benzothiophen-2-yl)ethyl]-2-hydroxypentanoic acid
CID 114911247
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
4-phenyldodecanoic acid
CID 67722235
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
1-(5-fluoro-1-benzothiophen-2-yl)hexan-1-amine
CID 105129507
2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
CID 114911111

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)octanoic acid?
The IUPAC name of 3-(1-benzothiophen-2-yl)octanoic acid (CID 66764559) is 3-(1-benzothiophen-2-yl)octanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)octanoic acid?
The canonical SMILES for 3-(1-benzothiophen-2-yl)octanoic acid is CCCCCC(CC(=O)O)c1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)octanoic acid?
The InChIKey is MBMQVOFICOMWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-2-3-4-7-13(11-16(17)18)15-10-12-8-5-6-9-14(12)19-15/h5-6,8-10,13H,2-4,7,11H2,1H3,(H,17,18).
What are the key properties of 3-(1-benzothiophen-2-yl)octanoic acid?
3-(1-benzothiophen-2-yl)octanoic acid has a molecular weight of 276.40 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)octanoic acid is sourced from PubChem (CID 66764559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).