5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol

C42H44N4O4S4 — CID 159860582

IUPAC5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol
SMILESCCS(=O)(=O)c1cccc2c1CCCN2.CCS(=O)(=O)c1cccc2ncccc12.CCSc1cccc2ncccc12.Sc1cccc2ncccc12
InChIInChI=1S/C11H15NO2S.C11H11NO2S.C11H11NS.C9H7NS/c2*1-2-15(13,14)11-7-3-6-10-9(11)5-4-8-12-10;1-2-13-11-7-3-6-10-9(11)5-4-8-12-10;11-9-5-1-4-8-7(9)3-2-6-10-8/h3,6-7,12H,2,4-5,8H2,1H3;3-8H,2H2,1H3;3-8H,2H2,1H3;1-6,11H
InChIKeyNRBYZXPFLGXMNZ-UHFFFAOYSA-N
MW797.11 g/mol
LogP9.74
Rot. Bonds6

About 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol

5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol (PubChem CID 159860582) has the molecular formula C42H44N4O4S4 and a molecular weight of 797.11 g/mol. Its IUPAC name is 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol.

Molecular Properties

Compound Name5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol
PubChem CID159860582
Molecular FormulaC42H44N4O4S4
Molecular Weight797.11 g/mol
Exact Mass796.22
IUPAC Name5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol
SMILESCCS(=O)(=O)c1cccc2c1CCCN2.CCS(=O)(=O)c1cccc2ncccc12.CCSc1cccc2ncccc12.Sc1cccc2ncccc12
InChIInChI=1S/C11H15NO2S.C11H11NO2S.C11H11NS.C9H7NS/c2*1-2-15(13,14)11-7-3-6-10-9(11)5-4-8-12-10;1-2-13-11-7-3-6-10-9(11)5-4-8-12-10;11-9-5-1-4-8-7(9)3-2-6-10-8/h3,6-7,12H,2,4-5,8H2,1H3;3-8H,2H2,1H3;3-8H,2H2,1H3;1-6,11H
InChIKeyNRBYZXPFLGXMNZ-UHFFFAOYSA-N
XLogP9.74
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.11
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol?
The IUPAC name of 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol (CID 159860582) is 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol.
What is the SMILES notation for 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol?
The canonical SMILES for 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol is CCS(=O)(=O)c1cccc2c1CCCN2.CCS(=O)(=O)c1cccc2ncccc12.CCSc1cccc2ncccc12.Sc1cccc2ncccc12.
What is the InChIKey of 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol?
The InChIKey is NRBYZXPFLGXMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S.C11H11NO2S.C11H11NS.C9H7NS/c2*1-2-15(13,14)11-7-3-6-10-9(11)5-4-8-12-10;1-2-13-11-7-3-6-10-9(11)5-4-8-12-10;11-9-5-1-4-8-7(9)3-2-6-10-8/h3,6-7,12H,2,4-5,8H2,1H3;3-8H,2H2,1H3;3-8H,2H2,1H3;1-6,11H.
What are the key properties of 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol?
5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol has a molecular weight of 797.11 g/mol, XLogP of 9.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol is sourced from PubChem (CID 159860582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).