6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid

C9H5ClO2S2 — CID 130855169

IUPAC6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1c(Cl)ccc2cc(S)sc12
InChIInChI=1S/C9H5ClO2S2/c10-5-2-1-4-3-6(13)14-8(4)7(5)9(11)12/h1-3,13H,(H,11,12)
InChIKeyNJJVIJPLKUHHPX-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.54
Rot. Bonds1

About 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid

6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid (PubChem CID 130855169) has the molecular formula C9H5ClO2S2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid
PubChem CID130855169
Molecular FormulaC9H5ClO2S2
Molecular Weight244.72 g/mol
Exact Mass243.94
IUPAC Name6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1c(Cl)ccc2cc(S)sc12
InChIInChI=1S/C9H5ClO2S2/c10-5-2-1-4-3-6(13)14-8(4)7(5)9(11)12/h1-3,13H,(H,11,12)
InChIKeyNJJVIJPLKUHHPX-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.54
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-chloro-2-fluoro-1-benzothiophene-7-carboxylic acid
CID 130898358
6-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 121427356
7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130821499
3,6-dichloro-2-hydroxybenzoic acid
CID 162211371
5,6-dichloro-1-benzothiophene-7-carboxylic acid
CID 130926256
3,7-dichloroquinoline-8-carboxylic acid;hydrochloride
CID 70394889
CID 11251659
CID 11251659
potassium 2-carboxy-3,6-dichlorobenzoate
CID 118064263
4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130969907
6-chloroisoquinoline-5-carboxylic acid
CID 82574726
7-chloro-3-methylquinoline-8-carboxylic acid;hydrochloride
CID 174825342
6-chloro-3-hydroxy-2-methoxybenzoic acid
CID 117291132

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid (CID 130855169) is 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid is O=C(O)c1c(Cl)ccc2cc(S)sc12.
What is the InChIKey of 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is NJJVIJPLKUHHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S2/c10-5-2-1-4-3-6(13)14-8(4)7(5)9(11)12/h1-3,13H,(H,11,12).
What are the key properties of 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid has a molecular weight of 244.72 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 130855169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).