chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate

C18H14ClF2NO2S — CID 19032482

IUPACchlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)cc(F)cc2c1=S.Clc1ccccc1
InChIInChI=1S/C12H9F2NO2S.C6H5Cl/c1-2-17-12(16)8-5-15-10-7(11(8)18)3-6(13)4-9(10)14;7-6-4-2-1-3-5-6/h3-5H,2H2,1H3,(H,15,18);1-5H
InChIKeyKZFVHKGOXCDQFI-UHFFFAOYSA-N
MW381.83 g/mol
LogP5.69
Rot. Bonds2

About chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate

chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate (PubChem CID 19032482) has the molecular formula C18H14ClF2NO2S and a molecular weight of 381.83 g/mol. Its IUPAC name is chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namechlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate
PubChem CID19032482
Molecular FormulaC18H14ClF2NO2S
Molecular Weight381.83 g/mol
Exact Mass381.04
IUPAC Namechlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)cc(F)cc2c1=S.Clc1ccccc1
InChIInChI=1S/C12H9F2NO2S.C6H5Cl/c1-2-17-12(16)8-5-15-10-7(11(8)18)3-6(13)4-9(10)14;7-6-4-2-1-3-5-6/h3-5H,2H2,1H3,(H,15,18);1-5H
InChIKeyKZFVHKGOXCDQFI-UHFFFAOYSA-N
XLogP5.69
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-fluoro-4-oxo-8-phenylmethoxy-1H-quinoline-3-carboxylate
CID 10382679
ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate
CID 54772918
CID 89301109
CID 89301109
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 5107860
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 8-fluoro-6-[(4-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 69129154
ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 18698543
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate?
The IUPAC name of chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate (CID 19032482) is chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate.
What is the SMILES notation for chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate?
The canonical SMILES for chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(F)cc(F)cc2c1=S.Clc1ccccc1.
What is the InChIKey of chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate?
The InChIKey is KZFVHKGOXCDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S.C6H5Cl/c1-2-17-12(16)8-5-15-10-7(11(8)18)3-6(13)4-9(10)14;7-6-4-2-1-3-5-6/h3-5H,2H2,1H3,(H,15,18);1-5H.
What are the key properties of chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate?
chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate has a molecular weight of 381.83 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate is sourced from PubChem (CID 19032482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).