2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile

C10H7NOS2 — CID 130884457

IUPAC2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
SMILESCSc1ccc2sc(O)c(C#N)c2c1
InChIInChI=1S/C10H7NOS2/c1-13-6-2-3-9-7(4-6)8(5-11)10(12)14-9/h2-4,12H,1H3
InChIKeyPSDMXUKAFXTRNK-UHFFFAOYSA-N
MW221.31 g/mol
LogP3.20
Rot. Bonds1

About 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile

2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 130884457) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID130884457
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Name2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
SMILESCSc1ccc2sc(O)c(C#N)c2c1
InChIInChI=1S/C10H7NOS2/c1-13-6-2-3-9-7(4-6)8(5-11)10(12)14-9/h2-4,12H,1H3
InChIKeyPSDMXUKAFXTRNK-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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile (CID 130884457) is 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile is CSc1ccc2sc(O)c(C#N)c2c1.
What is the InChIKey of 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is PSDMXUKAFXTRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c1-13-6-2-3-9-7(4-6)8(5-11)10(12)14-9/h2-4,12H,1H3.
What are the key properties of 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-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 2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130884457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).