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638-16-4 molecular structure
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1,3,5-triazine-2,4,6-trithiol

ChemBase ID: 75343
Molecular Formular: C3H3N3S3
Molecular Mass: 177.27102
Monoisotopic Mass: 176.94891011
SMILES and InChIs

SMILES:
n1c(nc(nc1S)S)S
Canonical SMILES:
Sc1nc(S)nc(n1)S
InChI:
InChI=1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
InChIKey:
WZRRRFSJFQTGGB-UHFFFAOYSA-N

Cite this record

CBID:75343 http://www.chembase.cn/molecule-75343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-triazine-2,4,6-trithiol
IUPAC Traditional name
trithiocyanuric acid
Synonyms
1,3,5-Triazine-2,4,6-trithiol
Trithiocyanuric acid
2,4,6-Trimercapto-s-triazine
Trithiocyanuric acid
三硫代氰尿酸
2,4,6-巯基-S-三嗪
三聚硫氰酸
CAS Number
638-16-4
EC Number
211-322-8
MDL Number
MFCD00006052
PubChem SID
162040261
24900565
PubChem CID
1268121

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.967522  H Acceptors
H Donor LogD (pH = 5.5) 2.1702888 
LogD (pH = 7.4) 2.068555  Log P 2.1717117 
Molar Refractivity 46.389 cm3 Polarizability 16.916624 Å3
Polar Surface Area 38.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
>300°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
XZ2830000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C3H3N3S3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219669 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T88595 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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