5-bromoindole-1-carbodithioic acid

C9H6BrNS2 — CID 134817676

IUPAC5-bromoindole-1-carbodithioic acid
SMILESS=C(S)n1ccc2cc(Br)ccc21
InChIInChI=1S/C9H6BrNS2/c10-7-1-2-8-6(5-7)3-4-11(8)9(12)13/h1-5H,(H,12,13)
InChIKeyJLCAJEDNAWJGGE-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.47
Rot. Bonds

About 5-bromoindole-1-carbodithioic acid

5-bromoindole-1-carbodithioic acid (PubChem CID 134817676) has the molecular formula C9H6BrNS2 and a molecular weight of 272.19 g/mol. Its IUPAC name is 5-bromoindole-1-carbodithioic acid.

Molecular Properties

Compound Name5-bromoindole-1-carbodithioic acid
PubChem CID134817676
Molecular FormulaC9H6BrNS2
Molecular Weight272.19 g/mol
Exact Mass270.91
IUPAC Name5-bromoindole-1-carbodithioic acid
SMILESS=C(S)n1ccc2cc(Br)ccc21
InChIInChI=1S/C9H6BrNS2/c10-7-1-2-8-6(5-7)3-4-11(8)9(12)13/h1-5H,(H,12,13)
InChIKeyJLCAJEDNAWJGGE-UHFFFAOYSA-N
XLogP3.47
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromoindole-1-carbodithioate
CID 146169025
[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate
CID 146297923
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
acetaldehyde;5-bromo-N'-methylindole-1-carbohydrazide;ethane
CID 144633535
5-bromo-1-(trideuteriomethyl)indole
CID 155291943
2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
1-(5-bromoindol-1-yl)-N,N-dimethylethanamine
CID 170693260
N-[(5-bromoindol-1-yl)methyl]acetamide
CID 173119259
5-(5-bromoindol-1-yl)pentanoic acid
CID 43152065
2-(5-bromoindol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 62024127
(4-bromophenyl)-(5-methylsulfonylindol-1-yl)methanone
CID 139760348
2,6-dibromonaphthalene
CID 640591

Frequently Asked Questions

What is the IUPAC name of 5-bromoindole-1-carbodithioic acid?
The IUPAC name of 5-bromoindole-1-carbodithioic acid (CID 134817676) is 5-bromoindole-1-carbodithioic acid.
What is the SMILES notation for 5-bromoindole-1-carbodithioic acid?
The canonical SMILES for 5-bromoindole-1-carbodithioic acid is S=C(S)n1ccc2cc(Br)ccc21.
What is the InChIKey of 5-bromoindole-1-carbodithioic acid?
The InChIKey is JLCAJEDNAWJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNS2/c10-7-1-2-8-6(5-7)3-4-11(8)9(12)13/h1-5H,(H,12,13).
What are the key properties of 5-bromoindole-1-carbodithioic acid?
5-bromoindole-1-carbodithioic acid has a molecular weight of 272.19 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoindole-1-carbodithioic acid is sourced from PubChem (CID 134817676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).