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

C18H9Cl2FN2S — CID 5379561

IUPAC2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(/Sc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H9Cl2FN2S/c19-14-4-2-13(3-5-14)18(8-1-12(10-22)11-23)24-15-6-7-17(21)16(20)9-15/h1-9H/b18-8+
InChIKeyZZBHKVIOLKCSRC-QGMBQPNBSA-N
MW375.26 g/mol
LogP6.24
Rot. Bonds4

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

2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 5379561) has the molecular formula C18H9Cl2FN2S and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID5379561
Molecular FormulaC18H9Cl2FN2S
Molecular Weight375.26 g/mol
Exact Mass373.98
IUPAC Name2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(/Sc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H9Cl2FN2S/c19-14-4-2-13(3-5-14)18(8-1-12(10-22)11-23)24-15-6-7-17(21)16(20)9-15/h1-9H/b18-8+
InChIKeyZZBHKVIOLKCSRC-QGMBQPNBSA-N
XLogP6.24
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 56.24
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-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (CID 5379561) is 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C(/Sc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is ZZBHKVIOLKCSRC-QGMBQPNBSA-N. The full InChI is InChI=1S/C18H9Cl2FN2S/c19-14-4-2-13(3-5-14)18(8-1-12(10-22)11-23)24-15-6-7-17(21)16(20)9-15/h1-9H/b18-8+.
What are the key properties of 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 375.26 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5379561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).