2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile

C9H5NOS2 — CID 130805811

IUPAC2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2cc(O)sc2c1S
InChIInChI=1S/C9H5NOS2/c10-4-6-2-1-5-3-7(11)13-9(5)8(6)12/h1-3,11-12H
InChIKeyGCXZEGDDNYUFFJ-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.77
Rot. Bonds

About 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile

2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile (PubChem CID 130805811) has the molecular formula C9H5NOS2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile
PubChem CID130805811
Molecular FormulaC9H5NOS2
Molecular Weight207.28 g/mol
Exact Mass206.98
IUPAC Name2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2cc(O)sc2c1S
InChIInChI=1S/C9H5NOS2/c10-4-6-2-1-5-3-7(11)13-9(5)8(6)12/h1-3,11-12H
InChIKeyGCXZEGDDNYUFFJ-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

6-ethyl-2-hydroxy-1-benzothiophene-7-carbonitrile
CID 131190958
2-hydroxy-1-benzothiophene-5,6-dicarbonitrile
CID 130816987
2,5-dihydroxy-1-benzothiophene-6-carbonitrile
CID 130961153
4-hydroxy-2-sulfanylbenzonitrile
CID 91873860
2-chloro-7-iodo-1-benzothiophene-6-carbonitrile
CID 130805916
4-fluoro-2-hydroxy-1-benzothiophene-5-carbonitrile
CID 131030895
7-iodo-6-methyl-1-benzothiophen-2-ol
CID 130870307
6,7-dihydroxy-1-benzothiophene-2-carbonitrile
CID 131138269
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923
(2-fluoro-7-sulfanyl-1-benzothiophen-6-yl)methanol
CID 130944049
7-(hydroxymethyl)-6-iodo-1-benzothiophen-2-ol
CID 131169665

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile (CID 130805811) is 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile is N#Cc1ccc2cc(O)sc2c1S.
What is the InChIKey of 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile?
The InChIKey is GCXZEGDDNYUFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NOS2/c10-4-6-2-1-5-3-7(11)13-9(5)8(6)12/h1-3,11-12H.
What are the key properties of 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile?
2-hydroxy-7-sulfanyl-1-benzothiophene-6-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 2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130805811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).