2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile

C18H10ClFN2S — CID 5372567

IUPAC2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(\Sc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H10ClFN2S/c19-15-4-8-17(9-5-15)23-18(10-1-13(11-21)12-22)14-2-6-16(20)7-3-14/h1-10H/b18-10-
InChIKeyHDQUEDRELODXLJ-ZDLGFXPLSA-N
MW340.81 g/mol
LogP5.59
Rot. Bonds4

About 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile

2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 5372567) has the molecular formula C18H10ClFN2S and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID5372567
Molecular FormulaC18H10ClFN2S
Molecular Weight340.81 g/mol
Exact Mass340.02
IUPAC Name2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(\Sc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H10ClFN2S/c19-15-4-8-17(9-5-15)23-18(10-1-13(11-21)12-22)14-2-6-16(20)7-3-14/h1-10H/b18-10-
InChIKeyHDQUEDRELODXLJ-ZDLGFXPLSA-N
XLogP5.59
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.81
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile (CID 5372567) is 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C(\Sc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is HDQUEDRELODXLJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C18H10ClFN2S/c19-15-4-8-17(9-5-15)23-18(10-1-13(11-21)12-22)14-2-6-16(20)7-3-14/h1-10H/b18-10-.
What are the key properties of 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 340.81 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5372567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).