1-S,2-S-diquinolin-8-yl ethanebis(thioate)

C20H12N2O2S2 — CID 2318009

IUPAC1-S,2-S-diquinolin-8-yl ethanebis(thioate)
SMILESO=C(Sc1cccc2cccnc12)C(=O)Sc1cccc2cccnc12
InChIInChI=1S/C20H12N2O2S2/c23-19(25-15-9-1-5-13-7-3-11-21-17(13)15)20(24)26-16-10-2-6-14-8-4-12-22-18(14)16/h1-12H
InChIKeyLWGUSTSKNNIVBL-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.72
Rot. Bonds2

About 1-S,2-S-diquinolin-8-yl ethanebis(thioate)

1-S,2-S-diquinolin-8-yl ethanebis(thioate) (PubChem CID 2318009) has the molecular formula C20H12N2O2S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-S,2-S-diquinolin-8-yl ethanebis(thioate).

Molecular Properties

Compound Name1-S,2-S-diquinolin-8-yl ethanebis(thioate)
PubChem CID2318009
Molecular FormulaC20H12N2O2S2
Molecular Weight376.46 g/mol
Exact Mass376.03
IUPAC Name1-S,2-S-diquinolin-8-yl ethanebis(thioate)
SMILESO=C(Sc1cccc2cccnc12)C(=O)Sc1cccc2cccnc12
InChIInChI=1S/C20H12N2O2S2/c23-19(25-15-9-1-5-13-7-3-11-21-17(13)15)20(24)26-16-10-2-6-14-8-4-12-22-18(14)16/h1-12H
InChIKeyLWGUSTSKNNIVBL-UHFFFAOYSA-N
XLogP4.72
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-quinolin-8-yl cyclohexanecarbothioate
CID 70789803
8-sulfosulfanylquinoline
CID 175491006
formic acid;S-quinolin-8-yl cyclohexanecarbothioate
CID 70789851
ethyl 2-quinolin-8-ylsulfanylacetate
CID 975565
1-phenyl-2-quinolin-8-ylsulfanylethanone
CID 23884541
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
acetic acid;bis(palladium);bis(quinolin-8-ol)
CID 171726767
copper;quinolin-8-ol;diacetate
CID 161290532
S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate
CID 4749915
quinolin-8-ol;yttrium
CID 174635627
CID 54604144
CID 54604144
(3-quinolin-8-ylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl) carbamate
CID 68888970

Frequently Asked Questions

What is the IUPAC name of 1-S,2-S-diquinolin-8-yl ethanebis(thioate)?
The IUPAC name of 1-S,2-S-diquinolin-8-yl ethanebis(thioate) (CID 2318009) is 1-S,2-S-diquinolin-8-yl ethanebis(thioate).
What is the SMILES notation for 1-S,2-S-diquinolin-8-yl ethanebis(thioate)?
The canonical SMILES for 1-S,2-S-diquinolin-8-yl ethanebis(thioate) is O=C(Sc1cccc2cccnc12)C(=O)Sc1cccc2cccnc12.
What is the InChIKey of 1-S,2-S-diquinolin-8-yl ethanebis(thioate)?
The InChIKey is LWGUSTSKNNIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2S2/c23-19(25-15-9-1-5-13-7-3-11-21-17(13)15)20(24)26-16-10-2-6-14-8-4-12-22-18(14)16/h1-12H.
What are the key properties of 1-S,2-S-diquinolin-8-yl ethanebis(thioate)?
1-S,2-S-diquinolin-8-yl ethanebis(thioate) has a molecular weight of 376.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,2-S-diquinolin-8-yl ethanebis(thioate) is sourced from PubChem (CID 2318009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).