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

C10H7NS3 — CID 130951863

IUPAC5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1ccc2sc(C#N)c(S)c2c1
InChIInChI=1S/C10H7NS3/c1-13-6-2-3-8-7(4-6)10(12)9(5-11)14-8/h2-4,12H,1H3
InChIKeyBJKHWTBXXOMPAB-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.78
Rot. Bonds1

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

5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile (PubChem CID 130951863) has the molecular formula C10H7NS3 and a molecular weight of 237.37 g/mol. Its IUPAC name is 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile
PubChem CID130951863
Molecular FormulaC10H7NS3
Molecular Weight237.37 g/mol
Exact Mass236.97
IUPAC Name5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1ccc2sc(C#N)c(S)c2c1
InChIInChI=1S/C10H7NS3/c1-13-6-2-3-8-7(4-6)10(12)9(5-11)14-8/h2-4,12H,1H3
InChIKeyBJKHWTBXXOMPAB-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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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile (CID 130951863) is 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile is CSc1ccc2sc(C#N)c(S)c2c1.
What is the InChIKey of 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile?
The InChIKey is BJKHWTBXXOMPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS3/c1-13-6-2-3-8-7(4-6)10(12)9(5-11)14-8/h2-4,12H,1H3.
What are the key properties of 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile?
5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-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 5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130951863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).