5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile

C10H7BrClNS — CID 86714062

IUPAC5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile
SMILESC=CCc1c(S)c(Br)cc(C#N)c1Cl
InChIInChI=1S/C10H7BrClNS/c1-2-3-7-9(12)6(5-13)4-8(11)10(7)14/h2,4,14H,1,3H2
InChIKeyIKBIVAONFYUETJ-UHFFFAOYSA-N
MW288.60 g/mol
LogP3.99
Rot. Bonds2

About 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile

5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile (PubChem CID 86714062) has the molecular formula C10H7BrClNS and a molecular weight of 288.60 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile
PubChem CID86714062
Molecular FormulaC10H7BrClNS
Molecular Weight288.60 g/mol
Exact Mass286.92
IUPAC Name5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile
SMILESC=CCc1c(S)c(Br)cc(C#N)c1Cl
InChIInChI=1S/C10H7BrClNS/c1-2-3-7-9(12)6(5-13)4-8(11)10(7)14/h2,4,14H,1,3H2
InChIKeyIKBIVAONFYUETJ-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile?
The IUPAC name of 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile (CID 86714062) is 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile.
What is the SMILES notation for 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile?
The canonical SMILES for 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile is C=CCc1c(S)c(Br)cc(C#N)c1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile?
The InChIKey is IKBIVAONFYUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNS/c1-2-3-7-9(12)6(5-13)4-8(11)10(7)14/h2,4,14H,1,3H2.
What are the key properties of 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile?
5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile has a molecular weight of 288.60 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-prop-2-enyl-4-sulfanylbenzonitrile is sourced from PubChem (CID 86714062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).