7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile

C9H5NOS2 — CID 131169600

IUPAC7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(O)cccc2c1S
InChIInChI=1S/C9H5NOS2/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,11-12H
InChIKeyOKTORSIYZJSWBX-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.77
Rot. Bonds

About 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile

7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile (PubChem CID 131169600) has the molecular formula C9H5NOS2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile
PubChem CID131169600
Molecular FormulaC9H5NOS2
Molecular Weight207.28 g/mol
Exact Mass206.98
IUPAC Name7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(O)cccc2c1S
InChIInChI=1S/C9H5NOS2/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,11-12H
InChIKeyOKTORSIYZJSWBX-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

3-amino-7-hydroxy-1-benzothiophene-2-carbonitrile
CID 83817935
7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
CID 131002187
7-amino-3-ethyl-1-benzothiophene-2-carbonitrile
CID 130792126
5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130951863
2-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130969357
9-chlorodibenzothiophen-4-ol
CID 166591681
1-benzothiophene-3,7-diol
CID 91345161
potassium;hydride;3-hydroxythieno[2,3-b]pyridine-2-carbonitrile
CID 173437283
lithium;butane;6-ethyldibenzothiophen-4-ol
CID 87765195
7-hydroxy-2-methyl-1-benzothiophene-3-carboxylic acid
CID 130987097
2-(2-aminoethyl)-1-benzothiophene-3,7-diol
CID 112546073
3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130970976

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile (CID 131169600) is 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile is N#Cc1sc2c(O)cccc2c1S.
What is the InChIKey of 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile?
The InChIKey is OKTORSIYZJSWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NOS2/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,11-12H.
What are the key properties of 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile?
7-hydroxy-3-sulfanyl-1-benzothiophene-2-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 7-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131169600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).