3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile

C21H13ClFNS — CID 3997801

IUPAC3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Sc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C21H13ClFNS/c22-17-9-11-18(12-10-17)25-21-8-4-1-5-15(21)13-16(14-24)19-6-2-3-7-20(19)23/h1-13H
InChIKeyUCEATPZZTPEIQU-UHFFFAOYSA-N
MW365.86 g/mol
LogP6.69
Rot. Bonds4

About 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile

3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3997801) has the molecular formula C21H13ClFNS and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3997801
Molecular FormulaC21H13ClFNS
Molecular Weight365.86 g/mol
Exact Mass365.04
IUPAC Name3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Sc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C21H13ClFNS/c22-17-9-11-18(12-10-17)25-21-8-4-1-5-15(21)13-16(14-24)19-6-2-3-7-20(19)23/h1-13H
InChIKeyUCEATPZZTPEIQU-UHFFFAOYSA-N
XLogP6.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3997801) is 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1Sc1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is UCEATPZZTPEIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNS/c22-17-9-11-18(12-10-17)25-21-8-4-1-5-15(21)13-16(14-24)19-6-2-3-7-20(19)23/h1-13H.
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 365.86 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3997801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).