3-ethyl-2,6-dimethylquinoline-4-thiolate

C13H14NS- — CID 7362104

IUPAC3-ethyl-2,6-dimethylquinoline-4-thiolate
SMILESCCc1c(C)nc2ccc(C)cc2c1[S-]
InChIInChI=1S/C13H15NS/c1-4-10-9(3)14-12-6-5-8(2)7-11(12)13(10)15/h5-7H,4H2,1-3H3,(H,14,15)/p-1
InChIKeyFJANDRQVMCBMTL-UHFFFAOYSA-M
MW216.33 g/mol
LogP3.32
Rot. Bonds1

About 3-ethyl-2,6-dimethylquinoline-4-thiolate

3-ethyl-2,6-dimethylquinoline-4-thiolate (PubChem CID 7362104) has the molecular formula C13H14NS- and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-ethyl-2,6-dimethylquinoline-4-thiolate.

Molecular Properties

Compound Name3-ethyl-2,6-dimethylquinoline-4-thiolate
PubChem CID7362104
Molecular FormulaC13H14NS-
Molecular Weight216.33 g/mol
Exact Mass216.09
IUPAC Name3-ethyl-2,6-dimethylquinoline-4-thiolate
SMILESCCc1c(C)nc2ccc(C)cc2c1[S-]
InChIInChI=1S/C13H15NS/c1-4-10-9(3)14-12-6-5-8(2)7-11(12)13(10)15/h5-7H,4H2,1-3H3,(H,14,15)/p-1
InChIKeyFJANDRQVMCBMTL-UHFFFAOYSA-M
XLogP3.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.32
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-ethyl-2-methylquinoline-4-thiolate
CID 7362102
(3-ethyl-2,6-dimethylquinolin-4-yl)sulfanylmethanediamine;hydrochloride
CID 126467782
6-bromo-3,4-diethyl-2-methylquinoline
CID 125452623
3,4-dichloro-2,6-dimethylquinoline
CID 54483448
3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate
CID 7013696
(6-chloro-4-ethyl-2-methylquinolin-3-yl)methanol
CID 125451461
3-ethyl-2,4-dimethylquinoline-6-carboxylic acid
CID 50888886
(4-ethyl-6-fluoro-2-methylquinolin-3-yl)methanol
CID 125453119
4-chloro-3-ethyl-2-methylquinoline-6-carboxylic acid
CID 768486
6-N,6-N,3-triethyl-2-methylquinoline-4,6-diamine
CID 63180558
6-butyl-3-ethyl-2-methylquinolin-4-amine
CID 55195960
6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
CID 21061136

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,6-dimethylquinoline-4-thiolate?
The IUPAC name of 3-ethyl-2,6-dimethylquinoline-4-thiolate (CID 7362104) is 3-ethyl-2,6-dimethylquinoline-4-thiolate.
What is the SMILES notation for 3-ethyl-2,6-dimethylquinoline-4-thiolate?
The canonical SMILES for 3-ethyl-2,6-dimethylquinoline-4-thiolate is CCc1c(C)nc2ccc(C)cc2c1[S-].
What is the InChIKey of 3-ethyl-2,6-dimethylquinoline-4-thiolate?
The InChIKey is FJANDRQVMCBMTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NS/c1-4-10-9(3)14-12-6-5-8(2)7-11(12)13(10)15/h5-7H,4H2,1-3H3,(H,14,15)/p-1.
What are the key properties of 3-ethyl-2,6-dimethylquinoline-4-thiolate?
3-ethyl-2,6-dimethylquinoline-4-thiolate has a molecular weight of 216.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,6-dimethylquinoline-4-thiolate is sourced from PubChem (CID 7362104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).