5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

C12H20N2O4S2 — CID 118597012

IUPAC5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
SMILESCOCCCN1C(=O)C2SSC1C(=O)N2CCCOC
InChIInChI=1S/C12H20N2O4S2/c1-17-7-3-5-13-9(15)12-14(6-4-8-18-2)10(16)11(13)19-20-12/h11-12H,3-8H2,1-2H3
InChIKeyIGIRILRWTSIFOS-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.78
Rot. Bonds8

About 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (PubChem CID 118597012) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione.

Molecular Properties

Compound Name5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
PubChem CID118597012
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
SMILESCOCCCN1C(=O)C2SSC1C(=O)N2CCCOC
InChIInChI=1S/C12H20N2O4S2/c1-17-7-3-5-13-9(15)12-14(6-4-8-18-2)10(16)11(13)19-20-12/h11-12H,3-8H2,1-2H3
InChIKeyIGIRILRWTSIFOS-UHFFFAOYSA-N
XLogP0.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione with MolForge

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Related Compounds

5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 118596999
3-(3-methoxypropyl)-2-pyridin-4-yl-1,3-thiazolidin-4-one
CID 3670137
2-(2,6-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazolidin-4-one
CID 3855111
3-(3-methoxypropyl)-5-(2-methylpropyl)-2-propan-2-ylimidazolidin-4-one
CID 83243563
5-butyl-3-(3-methoxypropyl)-2-propylimidazolidin-4-one
CID 83243884
3-(3-methoxypropyl)-2-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 3849809
(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 101399126
4,5-difluoro-1,3-bis(2-methoxyethyl)imidazolidin-2-one
CID 139925724
6-ethyl-1-(3-methoxypropyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64874647
3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115071421
1-(3-methoxypropyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022304
6-amino-3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009865

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The IUPAC name of 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (CID 118597012) is 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione.
What is the SMILES notation for 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The canonical SMILES for 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione is COCCCN1C(=O)C2SSC1C(=O)N2CCCOC.
What is the InChIKey of 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The InChIKey is IGIRILRWTSIFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-17-7-3-5-13-9(15)12-14(6-4-8-18-2)10(16)11(13)19-20-12/h11-12H,3-8H2,1-2H3.
What are the key properties of 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione has a molecular weight of 320.44 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(3-methoxypropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione is sourced from PubChem (CID 118597012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).