6-bromo-3-ethyl-2-methylquinoline-4-thiolate

C12H11BrNS- — CID 7362102

IUPAC6-bromo-3-ethyl-2-methylquinoline-4-thiolate
SMILESCCc1c(C)nc2ccc(Br)cc2c1[S-]
InChIInChI=1S/C12H12BrNS/c1-3-9-7(2)14-11-5-4-8(13)6-10(11)12(9)15/h4-6H,3H2,1-2H3,(H,14,15)/p-1
InChIKeyNDBOJGIMJCALBT-UHFFFAOYSA-M
MW281.20 g/mol
LogP3.77
Rot. Bonds1

About 6-bromo-3-ethyl-2-methylquinoline-4-thiolate

6-bromo-3-ethyl-2-methylquinoline-4-thiolate (PubChem CID 7362102) has the molecular formula C12H11BrNS- and a molecular weight of 281.20 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-methylquinoline-4-thiolate.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-methylquinoline-4-thiolate
PubChem CID7362102
Molecular FormulaC12H11BrNS-
Molecular Weight281.20 g/mol
Exact Mass279.98
IUPAC Name6-bromo-3-ethyl-2-methylquinoline-4-thiolate
SMILESCCc1c(C)nc2ccc(Br)cc2c1[S-]
InChIInChI=1S/C12H12BrNS/c1-3-9-7(2)14-11-5-4-8(13)6-10(11)12(9)15/h4-6H,3H2,1-2H3,(H,14,15)/p-1
InChIKeyNDBOJGIMJCALBT-UHFFFAOYSA-M
XLogP3.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3,4-diethyl-2-methylquinoline
CID 125452623
3-ethyl-2,6-dimethylquinoline-4-thiolate
CID 7362104
6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
CID 21061136
7-bromo-3,4-diethyl-2-methylquinoline
CID 125453419
6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline
CID 138637067
2-[6-bromo-4-(cyclopropylamino)-2-methylquinolin-3-yl]acetic acid
CID 110432865
3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
CID 1349287
6-bromo-2,3-dimethylquinoline-4-carboxylic acid
CID 43829324
6-bromo-N,N-diethyl-2-methylquinolin-4-amine
CID 110434316
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160910807
(6-bromo-4-methylquinolin-2-yl)methanamine
CID 83527571
3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate
CID 7013696

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-methylquinoline-4-thiolate?
The IUPAC name of 6-bromo-3-ethyl-2-methylquinoline-4-thiolate (CID 7362102) is 6-bromo-3-ethyl-2-methylquinoline-4-thiolate.
What is the SMILES notation for 6-bromo-3-ethyl-2-methylquinoline-4-thiolate?
The canonical SMILES for 6-bromo-3-ethyl-2-methylquinoline-4-thiolate is CCc1c(C)nc2ccc(Br)cc2c1[S-].
What is the InChIKey of 6-bromo-3-ethyl-2-methylquinoline-4-thiolate?
The InChIKey is NDBOJGIMJCALBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12BrNS/c1-3-9-7(2)14-11-5-4-8(13)6-10(11)12(9)15/h4-6H,3H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 6-bromo-3-ethyl-2-methylquinoline-4-thiolate?
6-bromo-3-ethyl-2-methylquinoline-4-thiolate has a molecular weight of 281.20 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-methylquinoline-4-thiolate is sourced from PubChem (CID 7362102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).