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

C10H7NOS2 — CID 131195856

IUPAC6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
SMILESCSc1cc2c(C#N)csc2cc1O
InChIInChI=1S/C10H7NOS2/c1-13-10-2-7-6(4-11)5-14-9(7)3-8(10)12/h2-3,5,12H,1H3
InChIKeyAXCPQSDDXOHIOD-UHFFFAOYSA-N
MW221.31 g/mol
LogP3.20
Rot. Bonds1

About 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile

6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 131195856) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID131195856
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Name6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
SMILESCSc1cc2c(C#N)csc2cc1O
InChIInChI=1S/C10H7NOS2/c1-13-10-2-7-6(4-11)5-14-9(7)3-8(10)12/h2-3,5,12H,1H3
InChIKeyAXCPQSDDXOHIOD-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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Related Compounds

3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol
CID 130942213
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
5-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130803928
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131119270
5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805656
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
4-hydroxy-3-methylsulfanylbenzonitrile
CID 68725198
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
3-fluoro-5-methoxy-1-benzothiophen-6-ol
CID 131150696
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131029506
7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130970950

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile (CID 131195856) is 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile is CSc1cc2c(C#N)csc2cc1O.
What is the InChIKey of 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is AXCPQSDDXOHIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c1-13-10-2-7-6(4-11)5-14-9(7)3-8(10)12/h2-3,5,12H,1H3.
What are the key properties of 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile?
6-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 6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131195856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).