2-bromo-4-(4-sulfanylbut-1-enyl)phenol

C10H11BrOS — CID 170479387

IUPAC2-bromo-4-(4-sulfanylbut-1-enyl)phenol
SMILESOc1ccc(C=CCCS)cc1Br
InChIInChI=1S/C10H11BrOS/c11-9-7-8(3-1-2-6-13)4-5-10(9)12/h1,3-5,7,12-13H,2,6H2
InChIKeyOZNJDCRCRFLBCO-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-4-(4-sulfanylbut-1-enyl)phenol

2-bromo-4-(4-sulfanylbut-1-enyl)phenol (PubChem CID 170479387) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-bromo-4-(4-sulfanylbut-1-enyl)phenol.

Molecular Properties

Compound Name2-bromo-4-(4-sulfanylbut-1-enyl)phenol
PubChem CID170479387
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name2-bromo-4-(4-sulfanylbut-1-enyl)phenol
SMILESOc1ccc(C=CCCS)cc1Br
InChIInChI=1S/C10H11BrOS/c11-9-7-8(3-1-2-6-13)4-5-10(9)12/h1,3-5,7,12-13H,2,6H2
InChIKeyOZNJDCRCRFLBCO-UHFFFAOYSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(4-sulfanylbut-1-enyl)phenol 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

2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320
4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
CID 170479381
4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170479442
4-(3-bromophenyl)but-3-ene-1-thiol
CID 170479347
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
CID 170478236
4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol
CID 170479354
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
2-bromo-4-(2,2-dibromoethenyl)phenol
CID 87569925
1-[2-chloro-5-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478619
2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenol
CID 12641157
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-sulfanylbut-1-enyl)phenol?
The IUPAC name of 2-bromo-4-(4-sulfanylbut-1-enyl)phenol (CID 170479387) is 2-bromo-4-(4-sulfanylbut-1-enyl)phenol.
What is the SMILES notation for 2-bromo-4-(4-sulfanylbut-1-enyl)phenol?
The canonical SMILES for 2-bromo-4-(4-sulfanylbut-1-enyl)phenol is Oc1ccc(C=CCCS)cc1Br.
What is the InChIKey of 2-bromo-4-(4-sulfanylbut-1-enyl)phenol?
The InChIKey is OZNJDCRCRFLBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c11-9-7-8(3-1-2-6-13)4-5-10(9)12/h1,3-5,7,12-13H,2,6H2.
What are the key properties of 2-bromo-4-(4-sulfanylbut-1-enyl)phenol?
2-bromo-4-(4-sulfanylbut-1-enyl)phenol has a molecular weight of 259.17 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-sulfanylbut-1-enyl)phenol is sourced from PubChem (CID 170479387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).