5-bromo-1,3-dihydroindole-2-thione

C8H6BrNS — CID 11736312

IUPAC5-bromo-1,3-dihydroindole-2-thione
SMILESS=C1Cc2cc(Br)ccc2N1
InChIInChI=1S/C8H6BrNS/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKeyLYQRCKUBUCCOIE-UHFFFAOYSA-N
MW228.11 g/mol
LogP2.74
Rot. Bonds

About 5-bromo-1,3-dihydroindole-2-thione

5-bromo-1,3-dihydroindole-2-thione (PubChem CID 11736312) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 5-bromo-1,3-dihydroindole-2-thione.

Molecular Properties

Compound Name5-bromo-1,3-dihydroindole-2-thione
PubChem CID11736312
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name5-bromo-1,3-dihydroindole-2-thione
SMILESS=C1Cc2cc(Br)ccc2N1
InChIInChI=1S/C8H6BrNS/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKeyLYQRCKUBUCCOIE-UHFFFAOYSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dihydroindole-2-thione?
The IUPAC name of 5-bromo-1,3-dihydroindole-2-thione (CID 11736312) is 5-bromo-1,3-dihydroindole-2-thione.
What is the SMILES notation for 5-bromo-1,3-dihydroindole-2-thione?
The canonical SMILES for 5-bromo-1,3-dihydroindole-2-thione is S=C1Cc2cc(Br)ccc2N1.
What is the InChIKey of 5-bromo-1,3-dihydroindole-2-thione?
The InChIKey is LYQRCKUBUCCOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11).
What are the key properties of 5-bromo-1,3-dihydroindole-2-thione?
5-bromo-1,3-dihydroindole-2-thione has a molecular weight of 228.11 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dihydroindole-2-thione is sourced from PubChem (CID 11736312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).