3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile

C9H4FNS2 — CID 130970976

IUPAC3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(S)c2c1F
InChIInChI=1S/C9H4FNS2/c10-9-7(4-11)13-6-3-1-2-5(12)8(6)9/h1-3,12H
InChIKeyODDZIXWJLRXTOZ-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.20
Rot. Bonds

About 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile

3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile (PubChem CID 130970976) has the molecular formula C9H4FNS2 and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
PubChem CID130970976
Molecular FormulaC9H4FNS2
Molecular Weight209.27 g/mol
Exact Mass208.98
IUPAC Name3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(S)c2c1F
InChIInChI=1S/C9H4FNS2/c10-9-7(4-11)13-6-3-1-2-5(12)8(6)9/h1-3,12H
InChIKeyODDZIXWJLRXTOZ-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile (CID 130970976) is 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile is N#Cc1sc2cccc(S)c2c1F.
What is the InChIKey of 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile?
The InChIKey is ODDZIXWJLRXTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNS2/c10-9-7(4-11)13-6-3-1-2-5(12)8(6)9/h1-3,12H.
What are the key properties of 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile?
3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130970976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).