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Home > Thiazole > 1596655-63-8
1596655-63-8 | 1,4-thiazepane-1,5-dione
CAS No: 1596655-63-8 Catalog No: AG01AF68 MDL No:MFCD26936288
Product Description
Catalog Number:
AG01AF68
Chemical Name:
1,4-thiazepane-1,5-dione
CAS Number:
1596655-63-8
Molecular Formula:
C5H9NO2S
Molecular Weight:
147.1955
MDL Number:
MFCD26936288
IUPAC Name:
1-oxo-1,4-thiazepan-5-one
InChI:
InChI=1S/C5H9NO2S/c7-5-1-3-9(8)4-2-6-5/h1-4H2,(H,6,7)
InChI Key:
CSICYOQMTTYHCA-UHFFFAOYSA-N
SMILES:
O=S1CCNC(=O)CC1
Properties
Complexity:
146
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.035g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
147.192g/mol
Monoisotopic Mass:
147.035g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
65.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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