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7203-96-5 | 7-Thioxoazepan-2-one
CAS No: 7203-96-5 Catalog No: AG003PXO MDL No:MFCD00006937
Product Description
Catalog Number:
AG003PXO
Chemical Name:
7-Thioxoazepan-2-one
CAS Number:
7203-96-5
Molecular Formula:
C6H9NOS
Molecular Weight:
143.2068
MDL Number:
MFCD00006937
IUPAC Name:
azepane-2-thione
InChI:
InChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChI Key:
APLHDUWNMGJBFD-UHFFFAOYSA-N
SMILES:
O=C1CCCCC(=S)N1
EC Number:
230-572-9
UNII:
AP7T5FNH9W
NSC Number:
14023
Properties
Complexity:
90.5
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
129.061g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
129.221g/mol
Monoisotopic Mass:
129.061g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| 2-[(2Z)-Azepan-2-yl-idene]-1-(4-nitro-phen-yl)ethanone. | Acta crystallographica. Section E, Structure reports online 20120801 |
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