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139331-42-3 | 2H-1,4-Benzothiazin-3(4H)-one, 2-(chloromethyl)-
CAS No: 139331-42-3 Catalog No: AG001ARF MDL No:MFCD07838469
Product Description
Catalog Number:
AG001ARF
Chemical Name:
2H-1,4-Benzothiazin-3(4H)-one, 2-(chloromethyl)-
CAS Number:
139331-42-3
Molecular Formula:
C9H8ClNOS
Molecular Weight:
213.6839
MDL Number:
MFCD07838469
IUPAC Name:
2-(chloromethyl)-4H-1,4-benzothiazin-3-one
InChI:
InChI=1S/C9H8ClNOS/c10-5-8-9(12)11-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,11,12)
InChI Key:
XDCANWZDLUKZCT-UHFFFAOYSA-N
SMILES:
ClCC1Sc2ccccc2NC1=O
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.002g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
213.679g/mol
Monoisotopic Mass:
213.002g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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