8-(2-benzothiophen-1-yl)-8-oxooctanoic acid

C16H18O3S — CID 68620219

IUPAC8-(2-benzothiophen-1-yl)-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)c1scc2ccccc12
InChIInChI=1S/C16H18O3S/c17-14(9-3-1-2-4-10-15(18)19)16-13-8-6-5-7-12(13)11-20-16/h5-8,11H,1-4,9-10H2,(H,18,19)
InChIKeyZJUMDWLRYJTUMX-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.51
Rot. Bonds8

About 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid

8-(2-benzothiophen-1-yl)-8-oxooctanoic acid (PubChem CID 68620219) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(2-benzothiophen-1-yl)-8-oxooctanoic acid
PubChem CID68620219
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name8-(2-benzothiophen-1-yl)-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)c1scc2ccccc12
InChIInChI=1S/C16H18O3S/c17-14(9-3-1-2-4-10-15(18)19)16-13-8-6-5-7-12(13)11-20-16/h5-8,11H,1-4,9-10H2,(H,18,19)
InChIKeyZJUMDWLRYJTUMX-UHFFFAOYSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 151914986
7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid
CID 15666625
11-acridin-9-ylundecanoic acid
CID 10737446
decanedioic acid;phthalic acid
CID 67564124
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
gold;heptanedioic acid
CID 174896169
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
CID 79596996
7-(2-iodophenyl)-7-oxoheptanoic acid
CID 24727011
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897

Frequently Asked Questions

What is the IUPAC name of 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid?
The IUPAC name of 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid (CID 68620219) is 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid.
What is the SMILES notation for 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid?
The canonical SMILES for 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)c1scc2ccccc12.
What is the InChIKey of 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid?
The InChIKey is ZJUMDWLRYJTUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c17-14(9-3-1-2-4-10-15(18)19)16-13-8-6-5-7-12(13)11-20-16/h5-8,11H,1-4,9-10H2,(H,18,19).
What are the key properties of 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid?
8-(2-benzothiophen-1-yl)-8-oxooctanoic acid has a molecular weight of 290.38 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-benzothiophen-1-yl)-8-oxooctanoic acid is sourced from PubChem (CID 68620219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).