2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene

C8H12BrClS — CID 126595039

IUPAC2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene
SMILESCC(Br)=CC(C)S/C=C/CCl
InChIInChI=1S/C8H12BrClS/c1-7(9)6-8(2)11-5-3-4-10/h3,5-6,8H,4H2,1-2H3/b5-3+,7-6?
InChIKeyNOXHXWJZMAEYHP-BGVSRGBMSA-N
MW255.61 g/mol
LogP4.16
Rot. Bonds4

About 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene

2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene (PubChem CID 126595039) has the molecular formula C8H12BrClS and a molecular weight of 255.61 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene
PubChem CID126595039
Molecular FormulaC8H12BrClS
Molecular Weight255.61 g/mol
Exact Mass253.95
IUPAC Name2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene
SMILESCC(Br)=CC(C)S/C=C/CCl
InChIInChI=1S/C8H12BrClS/c1-7(9)6-8(2)11-5-3-4-10/h3,5-6,8H,4H2,1-2H3/b5-3+,7-6?
InChIKeyNOXHXWJZMAEYHP-BGVSRGBMSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-2-chloro-5-methylsulfanylhex-3-ene
CID 88978651
(Z)-2-(1-chloroethylsulfanyl)hex-3-ene
CID 174090150

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene?
The IUPAC name of 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene (CID 126595039) is 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene.
What is the SMILES notation for 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene?
The canonical SMILES for 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene is CC(Br)=CC(C)S/C=C/CCl.
What is the InChIKey of 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene?
The InChIKey is NOXHXWJZMAEYHP-BGVSRGBMSA-N. The full InChI is InChI=1S/C8H12BrClS/c1-7(9)6-8(2)11-5-3-4-10/h3,5-6,8H,4H2,1-2H3/b5-3+,7-6?.
What are the key properties of 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene?
2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene has a molecular weight of 255.61 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-3-chloroprop-1-enyl]sulfanylpent-2-ene is sourced from PubChem (CID 126595039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).