4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile

C10H4N2S2 — CID 130817031

IUPAC4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
SMILESN#Cc1ccc2scc(C#N)c2c1S
InChIInChI=1S/C10H4N2S2/c11-3-6-1-2-8-9(10(6)13)7(4-12)5-14-8/h1-2,5,13H
InChIKeyCMAMHTPIXRUXNV-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.93
Rot. Bonds

About 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile

4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile (PubChem CID 130817031) has the molecular formula C10H4N2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
PubChem CID130817031
Molecular FormulaC10H4N2S2
Molecular Weight216.29 g/mol
Exact Mass215.98
IUPAC Name4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
SMILESN#Cc1ccc2scc(C#N)c2c1S
InChIInChI=1S/C10H4N2S2/c11-3-6-1-2-8-9(10(6)13)7(4-12)5-14-8/h1-2,5,13H
InChIKeyCMAMHTPIXRUXNV-UHFFFAOYSA-N
XLogP2.93
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.93
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 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile?
The IUPAC name of 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile (CID 130817031) is 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile.
What is the SMILES notation for 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile?
The canonical SMILES for 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile is N#Cc1ccc2scc(C#N)c2c1S.
What is the InChIKey of 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile?
The InChIKey is CMAMHTPIXRUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2S2/c11-3-6-1-2-8-9(10(6)13)7(4-12)5-14-8/h1-2,5,13H.
What are the key properties of 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile?
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile has a molecular weight of 216.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile is sourced from PubChem (CID 130817031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).