2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid

C9H5ClO2S2 — CID 130970849

IUPAC2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(S)c2cc(Cl)sc12
InChIInChI=1S/C9H5ClO2S2/c10-7-3-5-6(13)2-1-4(9(11)12)8(5)14-7/h1-3,13H,(H,11,12)
InChIKeyRNIBQSGTTAKRNU-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.54
Rot. Bonds1

About 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid

2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid (PubChem CID 130970849) has the molecular formula C9H5ClO2S2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid
PubChem CID130970849
Molecular FormulaC9H5ClO2S2
Molecular Weight244.72 g/mol
Exact Mass243.94
IUPAC Name2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(S)c2cc(Cl)sc12
InChIInChI=1S/C9H5ClO2S2/c10-7-3-5-6(13)2-1-4(9(11)12)8(5)14-7/h1-3,13H,(H,11,12)
InChIKeyRNIBQSGTTAKRNU-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

4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130969907
2,5-dichloro-1-benzothiophene-7-carboxylic acid
CID 131029438
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
5-hydroxy-2-sulfanylbenzoic acid
CID 22056787
4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131080794
2,4-dichlorothieno[2,3-b]thiophene-5-carboxylic acid
CID 117061645
2-chloro-7-cyclopropyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 10707120
1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone
CID 173355333
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031
7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130788787

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid (CID 130970849) is 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid is O=C(O)c1ccc(S)c2cc(Cl)sc12.
What is the InChIKey of 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is RNIBQSGTTAKRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S2/c10-7-3-5-6(13)2-1-4(9(11)12)8(5)14-7/h1-3,13H,(H,11,12).
What are the key properties of 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
2-chloro-4-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 2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 130970849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).