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207233-95-2 molecular structure
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N,N-dimethyl(sodiosulfanyl)carbothioamide hydrate

ChemBase ID: 150055
Molecular Formular: C3H8NNaOS2
Molecular Mass: 161.22149
Monoisotopic Mass: 160.99450016
SMILES and InChIs

SMILES:
CN(C)C(=S)S[Na].O
Canonical SMILES:
[Na]SC(=S)N(C)C.O
InChI:
InChI=1S/C3H7NS2.Na.H2O/c1-4(2)3(5)6;;/h1-2H3,(H,5,6);;1H2/q;+1;/p-1
InChIKey:
RJCVAPZBRKHUSV-UHFFFAOYSA-M

Cite this record

CBID:150055 http://www.chembase.cn/molecule-150055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl(sodiosulfanyl)carbothioamide hydrate
IUPAC Traditional name
N,N-dimethylsodiosulfanylcarbothioamide hydrate
Synonyms
Dimethyldithiocarbamic acid sodium salt
Sodium dimethyldithiocarbamate hydrate
二甲基二硫代氨基甲酸 钠盐
二甲基二硫代氨基甲酸钠 水合物
CAS Number
207233-95-2
EC Number
204-876-7
MDL Number
MFCD00150728
Beilstein Number
3569024
PubChem SID
24886211
24886212
162244217
24893483
PubChem CID
16218430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2574  LogD (pH = 7.4) -0.2574 
Log P -0.2574  Molar Refractivity 34.6204 cm3
Polarizability 15.547757 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120-122 °C (dec.)(lit.) expand Show data source
RTECS
FD3500000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (NT) expand Show data source
≥99.0% expand Show data source
≥99.0% (NT) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Impurities
1-2 mol/mol water expand Show data source
Cation Traces
Bi: ≤5 mg/kg expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤100 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Linear Formula
(CH3)2NCSSNa · aq expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D156604 external link
Application
Chelating agent
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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