CAS
996-97-4 Purity
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996-97-4 Purity
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3-Methyl-6-nitro-3H-benzothiazol-2-ylideneamine
CAS
99700-95-5
Catalog Number
ACM99700955
Category
Other Products
Molecular Weight
209.225080 [g/mol]
Molecular Formula
C8H7N3O2S
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Specification
Synonyms
MolPort-002-463-055, ZINC02455275, CID610527, 2-Imino-3-methyl-6-nitrobenzothiazoline, EN300-02270, 3-Methyl-6-nitro-1,3-benzothiazol-2(3H)-imine, 99700-95-5
IUPAC Name
3-methyl-6-nitro-1,3-benzothiazol-2-imine
Canonical SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=N
InChI Key
YNEYOQIUYCTUST-UHFFFAOYSA-N
Boiling Point
347.9ºC at 760 mmHg
Flash Point
164.2ºC
Density
1.59g/cm³
Exact Mass
209.02600
H-Bond Acceptor
4
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C8H7N3O2S.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 3-methyl-6-nitro-1,3-benzothiazol-2-imine.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C8H7N3O2S/c1-10-6-3-2-5(11(12)13)4-7(6)14-8(10)9/h2-4,9H,1H3.
What is the InChIKey of the compound?
The InChIKey of the compound is YNEYOQIUYCTUST-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=N.
What is the molecular weight of the compound?
The molecular weight of the compound is 209.23 g/mol.
How many hydrogen bond donor counts are there in the compound?
There is 1 hydrogen bond donor count in the compound.
How many hydrogen bond acceptor counts are there in the compound?
There are 4 hydrogen bond acceptor counts in the compound.
How many rotatable bond counts are there in the compound?
There are 0 rotatable bond counts in the compound.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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