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1219-77-8 | 2H-1,3,5-Thiadiazine-3(4H)-acetic acid, dihydro-5-(phenylmethyl)-6-thioxo-
CAS No: 1219-77-8 Catalog No: AG0016D6 MDL No:MFCD00867419
Product Description
Catalog Number:
AG0016D6
Chemical Name:
2H-1,3,5-Thiadiazine-3(4H)-acetic acid, dihydro-5-(phenylmethyl)-6-thioxo-
CAS Number:
1219-77-8
Molecular Formula:
C12H14N2O2S2
Molecular Weight:
282.3818
MDL Number:
MFCD00867419
IUPAC Name:
2-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid
InChI:
InChI=1S/C12H14N2O2S2/c15-11(16)7-13-8-14(12(17)18-9-13)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)
InChI Key:
TUMWSYRTKGBCAG-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CSC(=S)N(C1)Cc1ccccc1
UNII:
R8L0T98P0J
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.05g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.376g/mol
Monoisotopic Mass:
282.05g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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