4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile

C10H7NS3 — CID 130970953

IUPAC4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESCSc1cc(C#N)c(S)c2sccc12
InChIInChI=1S/C10H7NS3/c1-13-8-4-6(5-11)9(12)10-7(8)2-3-14-10/h2-4,12H,1H3
InChIKeyOCTOODKRDZQOAI-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.78
Rot. Bonds1

About 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile

4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile (PubChem CID 130970953) has the molecular formula C10H7NS3 and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
PubChem CID130970953
Molecular FormulaC10H7NS3
Molecular Weight237.37 g/mol
Exact Mass236.97
IUPAC Name4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESCSc1cc(C#N)c(S)c2sccc12
InChIInChI=1S/C10H7NS3/c1-13-8-4-6(5-11)9(12)10-7(8)2-3-14-10/h2-4,12H,1H3
InChIKeyOCTOODKRDZQOAI-UHFFFAOYSA-N
XLogP3.78
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 130821648
4-chloro-7-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130926213
7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130803763
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
(7-methylsulfanyl-5-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130857326
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
7-fluoro-4-methyl-1-benzothiophene-6-carbonitrile
CID 131054009
7-fluoro-6-methyl-1-benzothiophene-4-carbonitrile
CID 131215711
7-chloro-6-(chloromethyl)-4-methylsulfanyl-1-benzothiophene
CID 130926327
6-bromo-7-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 130951781
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130866239

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile (CID 130970953) is 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile is CSc1cc(C#N)c(S)c2sccc12.
What is the InChIKey of 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile?
The InChIKey is OCTOODKRDZQOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS3/c1-13-8-4-6(5-11)9(12)10-7(8)2-3-14-10/h2-4,12H,1H3.
What are the key properties of 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile?
4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile has a molecular weight of 237.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130970953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).