CAS
90565-27-8 Purity
96%
90565-27-8 Purity
96%
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1,3,4-Thiadiazole-2(3H)-thione,3-(hydroxymethyl)-5-(methylthio)-
CAS
90567-39-8
Catalog Number
ACM90567398
Category
Other Products
Molecular Weight
194.3
Molecular Formula
C4H6N2OS3
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Specification
Synonyms
3-(HYDROXYMETHYL)-5-(METHYLTHIO)-1,3,4-THIADIAZOLE-2(3H)-THIONE
IUPAC Name
3-(hydroxymethyl)-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
Canonical SMILES
CSC1=NN(C(=S)S1)CO
InChI Key
MJWMAVRBFRLQGM-UHFFFAOYSA-N
Boiling Point
306.9ºC at 760mmHg
Melting Point
72ºC
Flash Point
139.4ºC
Density
1.64g/cm³
Exact Mass
193.96400
Hazard Statements
Xi:Irritant;
H-Bond Acceptor
5
H-Bond Donor
1
Safety Description
S26-S37/39
What is the molecular formula of 1,3,4-Thiadiazole-2(3H)-thione, 3-(hydroxymethyl)-5-(methylthio)?
The molecular formula is C4H6N2OS3.
What is the molecular weight of this compound?
The molecular weight is 194.3 g/mol.
What is the IUPAC name of this compound?
The IUPAC name is 3-(hydroxymethyl)-5-methylsulfanyl-1,3,4-thiadiazole-2-thione.
What is the InChIKey of this compound?
The InChIKey is MJWMAVRBFRLQGM-UHFFFAOYSA-N.
What is the Canonical SMILES of this compound?
The Canonical SMILES is CSC1=NN(C(=S)S1)CO.
What is the XLogP3-AA value of this compound?
The XLogP3-AA value is 1.4.
How many hydrogen bond donor counts does this compound have?
It has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does this compound have?
It has 5 hydrogen bond acceptor counts.
What is the topological polar surface area of this compound?
The topological polar surface area is 119.2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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