4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile

C16H13F2NS2 — CID 71662019

IUPAC4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile
SMILESN#CCCC(Sc1ccc(F)cc1)Sc1ccc(F)cc1
InChIInChI=1S/C16H13F2NS2/c17-12-3-7-14(8-4-12)20-16(2-1-11-19)21-15-9-5-13(18)6-10-15/h3-10,16H,1-2H2
InChIKeyQGRVGZKAPLWYCH-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.48
Rot. Bonds6

About 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile

4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile (PubChem CID 71662019) has the molecular formula C16H13F2NS2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile
PubChem CID71662019
Molecular FormulaC16H13F2NS2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile
SMILESN#CCCC(Sc1ccc(F)cc1)Sc1ccc(F)cc1
InChIInChI=1S/C16H13F2NS2/c17-12-3-7-14(8-4-12)20-16(2-1-11-19)21-15-9-5-13(18)6-10-15/h3-10,16H,1-2H2
InChIKeyQGRVGZKAPLWYCH-UHFFFAOYSA-N
XLogP5.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile?
The IUPAC name of 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile (CID 71662019) is 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile.
What is the SMILES notation for 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile?
The canonical SMILES for 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile is N#CCCC(Sc1ccc(F)cc1)Sc1ccc(F)cc1.
What is the InChIKey of 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile?
The InChIKey is QGRVGZKAPLWYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NS2/c17-12-3-7-14(8-4-12)20-16(2-1-11-19)21-15-9-5-13(18)6-10-15/h3-10,16H,1-2H2.
What are the key properties of 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile?
4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile has a molecular weight of 321.42 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(4-fluorophenyl)sulfanyl]butanenitrile is sourced from PubChem (CID 71662019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).