6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid

C18H23BrO2S — CID 58298033

IUPAC6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid
SMILESCCCCCCCCCc1c(C(=O)O)sc2cc(Br)ccc12
InChIInChI=1S/C18H23BrO2S/c1-2-3-4-5-6-7-8-9-15-14-11-10-13(19)12-16(14)22-17(15)18(20)21/h10-12H,2-9H2,1H3,(H,20,21)
InChIKeyGTOSJRCDHINQKA-UHFFFAOYSA-N
MW383.35 g/mol
LogP6.66
Rot. Bonds9

About 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid

6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid (PubChem CID 58298033) has the molecular formula C18H23BrO2S and a molecular weight of 383.35 g/mol. Its IUPAC name is 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid
PubChem CID58298033
Molecular FormulaC18H23BrO2S
Molecular Weight383.35 g/mol
Exact Mass382.06
IUPAC Name6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid
SMILESCCCCCCCCCc1c(C(=O)O)sc2cc(Br)ccc12
InChIInChI=1S/C18H23BrO2S/c1-2-3-4-5-6-7-8-9-15-14-11-10-13(19)12-16(14)22-17(15)18(20)21/h10-12H,2-9H2,1H3,(H,20,21)
InChIKeyGTOSJRCDHINQKA-UHFFFAOYSA-N
XLogP6.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.35
LogP ≤ 56.66
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

3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid
CID 69130078
5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
CID 84750985
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 114907715
3-amino-6-bromo-N,N-dipropyl-1-benzothiophene-2-carboxamide
CID 114907680
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
1-(6-bromo-3-chloro-1-benzothiophen-2-yl)ethanone
CID 131145979
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
3-bromo-6-methyl-2-pentadecylbenzoic acid
CID 59154457

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid (CID 58298033) is 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid is CCCCCCCCCc1c(C(=O)O)sc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is GTOSJRCDHINQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2S/c1-2-3-4-5-6-7-8-9-15-14-11-10-13(19)12-16(14)22-17(15)18(20)21/h10-12H,2-9H2,1H3,(H,20,21).
What are the key properties of 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid?
6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 58298033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).