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93347-95-6 | 1,4-Benzothiazepin-5(2H)-one, 3-ethylidene-3,4-dihydro-4-methyl-
CAS No: 93347-95-6 Catalog No: AG0064AY MDL No:
Product Description
Catalog Number:
AG0064AY
Chemical Name:
1,4-Benzothiazepin-5(2H)-one, 3-ethylidene-3,4-dihydro-4-methyl-
CAS Number:
93347-95-6
Molecular Formula:
C12H13NOS
Molecular Weight:
219.3027
IUPAC Name:
3-ethylidene-4-methyl-1,4-benzothiazepin-5-one
InChI:
InChI=1S/C12H13NOS/c1-3-9-8-15-11-7-5-4-6-10(11)12(14)13(9)2/h3-7H,8H2,1-2H3
InChI Key:
RTJHKHZEFDVRNI-UHFFFAOYSA-N
SMILES:
CC=C1CSc2c(C(=O)N1C)cccc2
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.072g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.302g/mol
Monoisotopic Mass:
219.072g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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