4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol

C10H10BrClS — CID 170479381

IUPAC4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H10BrClS/c11-9-5-4-8(7-10(9)12)3-1-2-6-13/h1,3-5,7,13H,2,6H2
InChIKeyZUEAZCYSABFDEO-UHFFFAOYSA-N
MW277.61 g/mol
LogP4.44
Rot. Bonds3

About 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol

4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol (PubChem CID 170479381) has the molecular formula C10H10BrClS and a molecular weight of 277.61 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
PubChem CID170479381
Molecular FormulaC10H10BrClS
Molecular Weight277.61 g/mol
Exact Mass275.94
IUPAC Name4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H10BrClS/c11-9-5-4-8(7-10(9)12)3-1-2-6-13/h1,3-5,7,13H,2,6H2
InChIKeyZUEAZCYSABFDEO-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol (CID 170479381) is 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol is SCCC=Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol?
The InChIKey is ZUEAZCYSABFDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClS/c11-9-5-4-8(7-10(9)12)3-1-2-6-13/h1,3-5,7,13H,2,6H2.
What are the key properties of 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol?
4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol has a molecular weight of 277.61 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170479381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).