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74629-69-9 | Phenol, 4-(2,3-dihydro-4-phenyl-1,5-benzothiazepin-2-yl)-
CAS No: 74629-69-9 Catalog No: AG008PHQ MDL No:
Product Description
Catalog Number:
AG008PHQ
Chemical Name:
Phenol, 4-(2,3-dihydro-4-phenyl-1,5-benzothiazepin-2-yl)-
CAS Number:
74629-69-9
Molecular Formula:
C21H17NOS
Molecular Weight:
331.4308
IUPAC Name:
4-(4-phenyl-2,3-dihydro-1,5-benzothiazepin-2-yl)phenol
InChI:
InChI=1S/C21H17NOS/c23-17-12-10-16(11-13-17)21-14-19(15-6-2-1-3-7-15)22-18-8-4-5-9-20(18)24-21/h1-13,21,23H,14H2
InChI Key:
VNHUNXXLCCKHHC-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)C1CC(=Nc2c(S1)cccc2)c1ccccc1
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.103g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.433g/mol
Monoisotopic Mass:
331.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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