3-(2-bromophenyl)prop-2-yne-1-thiol

C9H7BrS — CID 169487572

IUPAC3-(2-bromophenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1ccccc1Br
InChIInChI=1S/C9H7BrS/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2
InChIKeyIBOJPFFCWITMNL-UHFFFAOYSA-N
MW227.13 g/mol
LogP2.73
Rot. Bonds

About 3-(2-bromophenyl)prop-2-yne-1-thiol

3-(2-bromophenyl)prop-2-yne-1-thiol (PubChem CID 169487572) has the molecular formula C9H7BrS and a molecular weight of 227.13 g/mol. Its IUPAC name is 3-(2-bromophenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(2-bromophenyl)prop-2-yne-1-thiol
PubChem CID169487572
Molecular FormulaC9H7BrS
Molecular Weight227.13 g/mol
Exact Mass225.95
IUPAC Name3-(2-bromophenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1ccccc1Br
InChIInChI=1S/C9H7BrS/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2
InChIKeyIBOJPFFCWITMNL-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-bromophenyl)prop-2-yne-1-thiol 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

1-bromo-2-(3-bromoprop-1-ynyl)benzene
CID 19973052
1-bromo-2-(2-bromoethynyl)benzene
CID 11470945
[2-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486145
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487107
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
CID 169486057
1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 141055556
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene
CID 125480481
2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486139
2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486138
4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol
CID 102107477
3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
CID 169487597

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(2-bromophenyl)prop-2-yne-1-thiol (CID 169487572) is 3-(2-bromophenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(2-bromophenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(2-bromophenyl)prop-2-yne-1-thiol is SCC#Cc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)prop-2-yne-1-thiol?
The InChIKey is IBOJPFFCWITMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrS/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2.
What are the key properties of 3-(2-bromophenyl)prop-2-yne-1-thiol?
3-(2-bromophenyl)prop-2-yne-1-thiol has a molecular weight of 227.13 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).