ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate

C12H10BrNO2S — CID 75192524

IUPACethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccc(Br)cc2C1=S
InChIInChI=1S/C12H10BrNO2S/c1-2-16-12(15)9-6-14-10-4-3-7(13)5-8(10)11(9)17/h3-6,9H,2H2,1H3
InChIKeyCCTIRQFTIZFPCL-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.06
Rot. Bonds2

About ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate

ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate (PubChem CID 75192524) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate
PubChem CID75192524
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Nameethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccc(Br)cc2C1=S
InChIInChI=1S/C12H10BrNO2S/c1-2-16-12(15)9-6-14-10-4-3-7(13)5-8(10)11(9)17/h3-6,9H,2H2,1H3
InChIKeyCCTIRQFTIZFPCL-UHFFFAOYSA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate (CID 75192524) is ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate is CCOC(=O)C1C=Nc2ccc(Br)cc2C1=S.
What is the InChIKey of ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate?
The InChIKey is CCTIRQFTIZFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-2-16-12(15)9-6-14-10-4-3-7(13)5-8(10)11(9)17/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate?
ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate has a molecular weight of 312.19 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate is sourced from PubChem (CID 75192524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).