6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid

C9H5FO2S2 — CID 130827090

IUPAC6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1c(F)ccc2c(S)csc12
InChIInChI=1S/C9H5FO2S2/c10-5-2-1-4-6(13)3-14-8(4)7(5)9(11)12/h1-3,13H,(H,11,12)
InChIKeyWACLIFRAKQWZQF-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.03
Rot. Bonds1

About 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid

6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid (PubChem CID 130827090) has the molecular formula C9H5FO2S2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
PubChem CID130827090
Molecular FormulaC9H5FO2S2
Molecular Weight228.27 g/mol
Exact Mass227.97
IUPAC Name6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1c(F)ccc2c(S)csc12
InChIInChI=1S/C9H5FO2S2/c10-5-2-1-4-6(13)3-14-8(4)7(5)9(11)12/h1-3,13H,(H,11,12)
InChIKeyWACLIFRAKQWZQF-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
2,3-difluoro-6-sulfanylbenzoic acid
CID 156556982
(7-fluoro-3-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131000562
4,7-difluoro-1-benzothiophene-3-thiol
CID 130865976
7-chloro-3-sulfanyl-1-benzothiophen-6-ol
CID 131123887
3-fluoro-7-iodo-1-benzothiophene-6-thiol
CID 131123099
3-bromo-6-fluorophthalic acid
CID 164890532
3-amino-6-fluorophthalic acid
CID 142417413
7-fluoro-3-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 130914889
6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
CID 168780830
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid (CID 130827090) is 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid is O=C(O)c1c(F)ccc2c(S)csc12.
What is the InChIKey of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is WACLIFRAKQWZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO2S2/c10-5-2-1-4-6(13)3-14-8(4)7(5)9(11)12/h1-3,13H,(H,11,12).
What are the key properties of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid?
6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 130827090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).