5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile

C9H5NOS2 — CID 130805806

IUPAC5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(O)cc(S)c2sccc12
InChIInChI=1S/C9H5NOS2/c10-4-6-5-1-2-13-9(5)8(12)3-7(6)11/h1-3,11-12H
InChIKeyBVQUFSCFLPDWKW-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.77
Rot. Bonds

About 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile

5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile (PubChem CID 130805806) has the molecular formula C9H5NOS2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
PubChem CID130805806
Molecular FormulaC9H5NOS2
Molecular Weight207.28 g/mol
Exact Mass206.98
IUPAC Name5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(O)cc(S)c2sccc12
InChIInChI=1S/C9H5NOS2/c10-4-6-5-1-2-13-9(5)8(12)3-7(6)11/h1-3,11-12H
InChIKeyBVQUFSCFLPDWKW-UHFFFAOYSA-N
XLogP2.77
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-hydroxy-1-benzothiophene-7-carbonitrile
CID 130883199
7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile
CID 131080373
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
5,7-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131091563
6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130866239
7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
CID 130961053
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
7-chloro-4-hydroxy-1-benzothiophene-5-carbonitrile
CID 130941944
7-amino-5-sulfanyl-1-benzothiophen-4-ol
CID 130792503
2-hydroxynaphthalene-1,4-dicarbonitrile
CID 70018518
6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130870492

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile (CID 130805806) is 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile is N#Cc1c(O)cc(S)c2sccc12.
What is the InChIKey of 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile?
The InChIKey is BVQUFSCFLPDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NOS2/c10-4-6-5-1-2-13-9(5)8(12)3-7(6)11/h1-3,11-12H.
What are the key properties of 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile?
5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130805806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).