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820961-88-4 | Benzoxazole, 2-[[(1S,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]thio]-
CAS No: 820961-88-4 Catalog No: AG004X20 MDL No:
Product Description
Catalog Number:
AG004X20
Chemical Name:
Benzoxazole, 2-[[(1S,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]thio]-
CAS Number:
820961-88-4
Molecular Formula:
C17H23NOS
Molecular Weight:
289.4356
IUPAC Name:
2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanyl-1,3-benzoxazole
InChI:
InChI=1S/C17H23NOS/c1-11(2)13-9-8-12(3)10-16(13)20-17-18-14-6-4-5-7-15(14)19-17/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13+,16+/m1/s1
InChI Key:
XCRMFNIFMFSRKP-WWGRRREGSA-N
SMILES:
C[C@@H]1CC[C@H]([C@H](C1)Sc1nc2c(o1)cccc2)C(C)C
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
289.15g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
289.437g/mol
Monoisotopic Mass:
289.15g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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