sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate

C8H12NNaO2S2 — CID 87287028

IUPACsodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
SMILESS=C([S-])N1CCC2(CC1)OCCO2.[Na+]
InChIInChI=1S/C8H13NO2S2.Na/c12-7(13)9-3-1-8(2-4-9)10-5-6-11-8;/h1-6H2,(H,12,13);/q;+1/p-1
InChIKeyWAIJMCROPXFUKG-UHFFFAOYSA-M
MW241.31 g/mol
LogP-2.34
Rot. Bonds

About sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate

sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate (PubChem CID 87287028) has the molecular formula C8H12NNaO2S2 and a molecular weight of 241.31 g/mol. Its IUPAC name is sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate.

Molecular Properties

Compound Namesodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
PubChem CID87287028
Molecular FormulaC8H12NNaO2S2
Molecular Weight241.31 g/mol
Exact Mass241.02
IUPAC Namesodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
SMILESS=C([S-])N1CCC2(CC1)OCCO2.[Na+]
InChIInChI=1S/C8H13NO2S2.Na/c12-7(13)9-3-1-8(2-4-9)10-5-6-11-8;/h1-6H2,(H,12,13);/q;+1/p-1
InChIKeyWAIJMCROPXFUKG-UHFFFAOYSA-M
XLogP-2.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 3766058
N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 75415321
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone
CID 54422172
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941979
CID 59303836
CID 59303836
N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 17388099
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958396
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methylcyclopentyl)methanone
CID 78917556
2-chloro-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 13018232
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959851
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylpiperidine-1-carboxylic acid
CID 69088167
(Z)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 121408514

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
The IUPAC name of sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate (CID 87287028) is sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate.
What is the SMILES notation for sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
The canonical SMILES for sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate is S=C([S-])N1CCC2(CC1)OCCO2.[Na+].
What is the InChIKey of sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
The InChIKey is WAIJMCROPXFUKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO2S2.Na/c12-7(13)9-3-1-8(2-4-9)10-5-6-11-8;/h1-6H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate has a molecular weight of 241.31 g/mol, XLogP of -2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate is sourced from PubChem (CID 87287028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).