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2896-98-2 | 1,4-Thiazepin-5(2H)-one, tetrahydro-
CAS No: 2896-98-2 Catalog No: AG002V04 MDL No:MFCD11111966
Product Description
Catalog Number:
AG002V04
Chemical Name:
1,4-Thiazepin-5(2H)-one, tetrahydro-
CAS Number:
2896-98-2
Molecular Formula:
C5H9NOS
Molecular Weight:
131.1961
MDL Number:
MFCD11111966
IUPAC Name:
1,4-thiazepan-5-one
InChI:
InChI=1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
InChI Key:
YBUWZZKYXPWDGO-UHFFFAOYSA-N
SMILES:
O=C1NCCSCC1
NSC Number:
144313
Properties
Complexity:
94.4
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
131.04g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
131.193g/mol
Monoisotopic Mass:
131.04g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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