3-bromo-1-sulfanylindole

C8H6BrNS — CID 130183431

IUPAC3-bromo-1-sulfanylindole
SMILESSn1cc(Br)c2ccccc21
InChIInChI=1S/C8H6BrNS/c9-7-5-10(11)8-4-2-1-3-6(7)8/h1-5,11H
InChIKeyARCZLDAWUMBFKI-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.10
Rot. Bonds

About 3-bromo-1-sulfanylindole

3-bromo-1-sulfanylindole (PubChem CID 130183431) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 3-bromo-1-sulfanylindole.

Molecular Properties

Compound Name3-bromo-1-sulfanylindole
PubChem CID130183431
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name3-bromo-1-sulfanylindole
SMILESSn1cc(Br)c2ccccc21
InChIInChI=1S/C8H6BrNS/c9-7-5-10(11)8-4-2-1-3-6(7)8/h1-5,11H
InChIKeyARCZLDAWUMBFKI-UHFFFAOYSA-N
XLogP3.10
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-1-sulfanylindole 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

3-bromo-1-methylindole
CID 13357736
2-(3-bromoindol-1-yl)aniline
CID 51032404
methyl 3-bromoindole-1-carboxylate
CID 82381716
1-(3-bromoindol-1-yl)-2-methylpropan-2-ol
CID 101209316
ethyl 3-bromoindole-1-carboxylate
CID 67446481
1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one
CID 55119966
3-bromo-1-methylquinolin-4-one
CID 23279589
2-[2-(3-bromoindol-1-yl)ethyl]aniline
CID 62803398
4-[2-(3-bromoindol-1-yl)ethyl]aniline
CID 62805730
1-(3-bromoindol-1-yl)-3-methylbutan-2-one
CID 79395579
1,4-dibromonaphthalene
CID 162208061
N-[3-(3-bromoindol-1-yl)propyl]aniline
CID 63506327

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-sulfanylindole?
The IUPAC name of 3-bromo-1-sulfanylindole (CID 130183431) is 3-bromo-1-sulfanylindole.
What is the SMILES notation for 3-bromo-1-sulfanylindole?
The canonical SMILES for 3-bromo-1-sulfanylindole is Sn1cc(Br)c2ccccc21.
What is the InChIKey of 3-bromo-1-sulfanylindole?
The InChIKey is ARCZLDAWUMBFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-7-5-10(11)8-4-2-1-3-6(7)8/h1-5,11H.
What are the key properties of 3-bromo-1-sulfanylindole?
3-bromo-1-sulfanylindole has a molecular weight of 228.11 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-sulfanylindole is sourced from PubChem (CID 130183431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).