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1221791-69-0 | 3',4',4'a,5',6',7',8',8'a-octahydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]
CAS No: 1221791-69-0 Catalog No: AG00IZAD MDL No:MFCD16140312
Product Description
Catalog Number:
AG00IZAD
Chemical Name:
3',4',4'a,5',6',7',8',8'a-octahydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]
CAS Number:
1221791-69-0
Molecular Formula:
C16H21NS
Molecular Weight:
259.4096
MDL Number:
MFCD16140312
IUPAC Name:
spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-3H-1,3-benzothiazole]
InChI:
InChI=1S/C16H21NS/c1-2-6-13-11-16(10-9-12(13)5-1)17-14-7-3-4-8-15(14)18-16/h3-4,7-8,12-13,17H,1-2,5-6,9-11H2
InChI Key:
PPOXRMLBHCJICS-UHFFFAOYSA-N
SMILES:
C1CCC2C(C1)CC1(CC2)Nc2c(S1)cccc2
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.139g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.411g/mol
Monoisotopic Mass:
259.139g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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