(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile

C6H4BrClN2S — CID 88672248

IUPAC(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile
SMILESN#CCCS/C(Cl)=C(/Br)C#N
InChIInChI=1S/C6H4BrClN2S/c7-5(4-10)6(8)11-3-1-2-9/h1,3H2/b6-5+
InChIKeyAPXCRDLKXGAPAU-AATRIKPKSA-N
MW251.54 g/mol
LogP2.96
Rot. Bonds3

About (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile

(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile (PubChem CID 88672248) has the molecular formula C6H4BrClN2S and a molecular weight of 251.54 g/mol. Its IUPAC name is (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile
PubChem CID88672248
Molecular FormulaC6H4BrClN2S
Molecular Weight251.54 g/mol
Exact Mass249.90
IUPAC Name(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile
SMILESN#CCCS/C(Cl)=C(/Br)C#N
InChIInChI=1S/C6H4BrClN2S/c7-5(4-10)6(8)11-3-1-2-9/h1,3H2/b6-5+
InChIKeyAPXCRDLKXGAPAU-AATRIKPKSA-N
XLogP2.96
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile (CID 88672248) is (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile is N#CCCS/C(Cl)=C(/Br)C#N.
What is the InChIKey of (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile?
The InChIKey is APXCRDLKXGAPAU-AATRIKPKSA-N. The full InChI is InChI=1S/C6H4BrClN2S/c7-5(4-10)6(8)11-3-1-2-9/h1,3H2/b6-5+.
What are the key properties of (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile?
(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile has a molecular weight of 251.54 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 88672248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).