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

C10H7NOS2 — CID 131124244

IUPAC3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1sc2c(C#N)cccc2c1O
InChIInChI=1S/C10H7NOS2/c1-13-10-8(12)7-4-2-3-6(5-11)9(7)14-10/h2-4,12H,1H3
InChIKeyIZYAILNPNKJMJV-UHFFFAOYSA-N
MW221.31 g/mol
LogP3.20
Rot. Bonds1

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

3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 131124244) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID131124244
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Name3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1sc2c(C#N)cccc2c1O
InChIInChI=1S/C10H7NOS2/c1-13-10-8(12)7-4-2-3-6(5-11)9(7)14-10/h2-4,12H,1H3
InChIKeyIZYAILNPNKJMJV-UHFFFAOYSA-N
XLogP3.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130985105
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
9-oxothioxanthene-4-carbonitrile
CID 10657513
2-fluoro-3-hydroxybenzonitrile;2-iodopropane
CID 160539344
3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
CID 130866004
2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131029506
6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
CID 137417046
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
CID 141046586
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
2-oxo-3H-1,3-benzothiazole-7-carbonitrile
CID 84655526
(3-cyano-2-hydroxyphenyl)azanium
CID 171811404
6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile
CID 147944146

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile (CID 131124244) is 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile is CSc1sc2c(C#N)cccc2c1O.
What is the InChIKey of 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is IZYAILNPNKJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c1-13-10-8(12)7-4-2-3-6(5-11)9(7)14-10/h2-4,12H,1H3.
What are the key properties of 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile?
3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile has a molecular weight of 221.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131124244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).