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

C10H7NS3 — CID 131145313

IUPAC3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1c(C#N)sc2ccc(S)cc12
InChIInChI=1S/C10H7NS3/c1-13-10-7-4-6(12)2-3-8(7)14-9(10)5-11/h2-4,12H,1H3
InChIKeyPXLIMIZQESRRGX-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.78
Rot. Bonds1

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

3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile (PubChem CID 131145313) has the molecular formula C10H7NS3 and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile
PubChem CID131145313
Molecular FormulaC10H7NS3
Molecular Weight237.37 g/mol
Exact Mass236.97
IUPAC Name3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1c(C#N)sc2ccc(S)cc12
InChIInChI=1S/C10H7NS3/c1-13-10-7-4-6(12)2-3-8(7)14-9(10)5-11/h2-4,12H,1H3
InChIKeyPXLIMIZQESRRGX-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 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile (CID 131145313) is 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile is CSc1c(C#N)sc2ccc(S)cc12.
What is the InChIKey of 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile?
The InChIKey is PXLIMIZQESRRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS3/c1-13-10-7-4-6(12)2-3-8(7)14-9(10)5-11/h2-4,12H,1H3.
What are the key properties of 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile?
3-methylsulfanyl-5-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 3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).