4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile

C11H10FN3S — CID 84616997

IUPAC4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C11H10FN3S/c12-8-3-4-9-10(7-8)15-11(14-9)16-6-2-1-5-13/h3-4,7H,1-2,6H2,(H,14,15)
InChIKeyIMQMEQRMWQGPRO-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.10
Rot. Bonds4

About 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile

4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile (PubChem CID 84616997) has the molecular formula C11H10FN3S and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
PubChem CID84616997
Molecular FormulaC11H10FN3S
Molecular Weight235.29 g/mol
Exact Mass235.06
IUPAC Name4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C11H10FN3S/c12-8-3-4-9-10(7-8)15-11(14-9)16-6-2-1-5-13/h3-4,7H,1-2,6H2,(H,14,15)
InChIKeyIMQMEQRMWQGPRO-UHFFFAOYSA-N
XLogP3.10
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile (CID 84616997) is 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile is N#CCCCSc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile?
The InChIKey is IMQMEQRMWQGPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3S/c12-8-3-4-9-10(7-8)15-11(14-9)16-6-2-1-5-13/h3-4,7H,1-2,6H2,(H,14,15).
What are the key properties of 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile?
4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile has a molecular weight of 235.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 84616997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).