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

C9H5FO2S2 — CID 131145525

IUPAC7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(S)csc2c1F
InChIInChI=1S/C9H5FO2S2/c10-7-5(9(11)12)2-1-4-6(13)3-14-8(4)7/h1-3,13H,(H,11,12)
InChIKeyZTZFOKQZYHIGLR-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.03
Rot. Bonds1

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

7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid (PubChem CID 131145525) has the molecular formula C9H5FO2S2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
PubChem CID131145525
Molecular FormulaC9H5FO2S2
Molecular Weight228.27 g/mol
Exact Mass227.97
IUPAC Name7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(S)csc2c1F
InChIInChI=1S/C9H5FO2S2/c10-7-5(9(11)12)2-1-4-6(13)3-14-8(4)7/h1-3,13H,(H,11,12)
InChIKeyZTZFOKQZYHIGLR-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

6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130827090
(7-fluoro-3-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131000562
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130900271
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
7-chloro-3-sulfanyl-1-benzothiophen-6-ol
CID 131123887
4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid
CID 164525993
4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131080794
7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130944004
2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130970849
5-amino-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130788650
4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid
CID 131053844

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid (CID 131145525) is 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2c(S)csc2c1F.
What is the InChIKey of 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid?
The InChIKey is ZTZFOKQZYHIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO2S2/c10-7-5(9(11)12)2-1-4-6(13)3-14-8(4)7/h1-3,13H,(H,11,12).
What are the key properties of 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid?
7-fluoro-3-sulfanyl-1-benzothiophene-6-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 7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 131145525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).