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88267-26-9 | 1-Benzothiepin-4-carbonitrile, 2,3,4,5-tetrahydro-4-methyl-5-oxo-
CAS No: 88267-26-9 Catalog No: AG004BSR MDL No:
Product Description
Catalog Number:
AG004BSR
Chemical Name:
1-Benzothiepin-4-carbonitrile, 2,3,4,5-tetrahydro-4-methyl-5-oxo-
CAS Number:
88267-26-9
Molecular Formula:
C12H11NOS
Molecular Weight:
217.2868
IUPAC Name:
4-methyl-5-oxo-2,3-dihydro-1-benzothiepine-4-carbonitrile
InChI:
InChI=1S/C12H11NOS/c1-12(8-13)6-7-15-10-5-3-2-4-9(10)11(12)14/h2-5H,6-7H2,1H3
InChI Key:
FGPVEFNLOMWXAW-UHFFFAOYSA-N
SMILES:
N#CC1(C)CCSc2c(C1=O)cccc2
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.056g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.286g/mol
Monoisotopic Mass:
217.056g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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