ContaminantDB: Dazomet, sodium salt

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:50:25 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004549

Identification

Common Name

Dazomet, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dimethyl-6-sulphanylidene-1,3,5-thiadiazinan-2-yl sodium	Generator

Chemical Formula

C₅H₉N₂NaS₂

Average Molecular Mass

184.250 g/mol

Monoisotopic Mass

184.010 g/mol

CAS Registry Number

53404-60-7

IUPAC Name

3,5-dimethyl-6-sulfanylidene-1,3,5-thiadiazinan-2-yl sodium

Traditional Name

3,5-dimethyl-6-sulfanylidene-1,3,5-thiadiazinan-2-yl sodium

SMILES

[Na].CN1[CH]SC(=S)N(C)C1

InChI Identifier

InChI=1S/C5H9N2S2.Na/c1-6-3-7(2)5(8)9-4-6;/h4H,3H2,1-2H3;

InChI Key

HXMSZOJIJRVPOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiadiazinanes. These are organic heterocyclic compounds containing a six-membered saturated heterocycle with two nitrogen, one sulfur, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazinanes

Sub Class

Not Available

Direct Parent

Thiadiazinanes

Alternative Parents

Substituents

Thiadiazinane
Cyclic dithiocarbamic acid ester
Dithiocarbamic acid ester
Azacycle
Organic alkali metal salt
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.08 g/L	ALOGPS
logP	0.48	ALOGPS
logP	1.87	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	2.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	46.15 m³·mol⁻¹	ChemAxon
Polarizability	16.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-0f6cd00767c53e67e2fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-0f6cd00767c53e67e2fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-0f6cd00767c53e67e2fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-063acc868fc41960efd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-063acc868fc41960efd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-063acc868fc41960efd2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dazomet, sodium salt (CHEM004549)

Structure for CHEM004549: Dazomet, sodium salt