6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione

C13H11BrClNS — CID 3094846

IUPAC6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione
SMILESCc1[nH]c2ccc(Br)cc2c(=S)c1CC=CCl
InChIInChI=1S/C13H11BrClNS/c1-8-10(3-2-6-15)13(17)11-7-9(14)4-5-12(11)16-8/h2,4-7H,3H2,1H3,(H,16,17)
InChIKeyBHHIXHMAWNNRDI-UHFFFAOYSA-N
MW328.66 g/mol
LogP5.26
Rot. Bonds2

About 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione

6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione (PubChem CID 3094846) has the molecular formula C13H11BrClNS and a molecular weight of 328.66 g/mol. Its IUPAC name is 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione.

Molecular Properties

Compound Name6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione
PubChem CID3094846
Molecular FormulaC13H11BrClNS
Molecular Weight328.66 g/mol
Exact Mass326.95
IUPAC Name6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione
SMILESCc1[nH]c2ccc(Br)cc2c(=S)c1CC=CCl
InChIInChI=1S/C13H11BrClNS/c1-8-10(3-2-6-15)13(17)11-7-9(14)4-5-12(11)16-8/h2,4-7H,3H2,1H3,(H,16,17)
InChIKeyBHHIXHMAWNNRDI-UHFFFAOYSA-N
XLogP5.26
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.66
LogP ≤ 55.26
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 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione?
The IUPAC name of 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione (CID 3094846) is 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione.
What is the SMILES notation for 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione?
The canonical SMILES for 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione is Cc1[nH]c2ccc(Br)cc2c(=S)c1CC=CCl.
What is the InChIKey of 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione?
The InChIKey is BHHIXHMAWNNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNS/c1-8-10(3-2-6-15)13(17)11-7-9(14)4-5-12(11)16-8/h2,4-7H,3H2,1H3,(H,16,17).
What are the key properties of 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione?
6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione has a molecular weight of 328.66 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione is sourced from PubChem (CID 3094846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).