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87498-21-3 | 1,2-Benzothiazepin-3-amine, 5-methyl-, 1,1-dioxide
CAS No: 87498-21-3 Catalog No: AG004DRN MDL No:
Product Description
Catalog Number:
AG004DRN
Chemical Name:
1,2-Benzothiazepin-3-amine, 5-methyl-, 1,1-dioxide
CAS Number:
87498-21-3
Molecular Formula:
C10H10N2O2S
Molecular Weight:
222.2636
IUPAC Name:
5-methyl-1,1-dioxo-1λ6,2-benzothiazepin-3-amine
InChI:
InChI=1S/C10H10N2O2S/c1-7-6-10(11)12-15(13,14)9-5-3-2-4-8(7)9/h2-6H,1H3,(H2,11,12)
InChI Key:
SNRDFQHUSBMZMD-UHFFFAOYSA-N
SMILES:
NC1=NS(=O)(=O)c2c(C(=C1)C)cccc2
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.046g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.262g/mol
Monoisotopic Mass:
222.046g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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