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142011-35-6 | 1,4-Thiazepin-5(2H)-one, tetrahydro-6-hydroxy-7-(4-methoxyphenyl)-
CAS No: 142011-35-6 Catalog No: AG001HJL MDL No:
Product Description
Catalog Number:
AG001HJL
Chemical Name:
1,4-Thiazepin-5(2H)-one, tetrahydro-6-hydroxy-7-(4-methoxyphenyl)-
CAS Number:
142011-35-6
Molecular Formula:
C12H15NO3S
Molecular Weight:
253.3174
IUPAC Name:
6-hydroxy-7-(4-methoxyphenyl)-1,4-thiazepan-5-one
InChI:
InChI=1S/C12H15NO3S/c1-16-9-4-2-8(3-5-9)11-10(14)12(15)13-6-7-17-11/h2-5,10-11,14H,6-7H2,1H3,(H,13,15)
InChI Key:
IBISEGIRWSPVPP-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1SCCNC(=O)C1O
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.077g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.316g/mol
Monoisotopic Mass:
253.077g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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