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Home > Nitro Compounds > 860610-94-2
860610-94-2 | 2-{[(4-nitrophenyl)methyl]sulfanyl}-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole
CAS No: 860610-94-2 Catalog No: AG00IP4C MDL No:MFCD03305411
Product Description
Catalog Number:
AG00IP4C
Chemical Name:
2-{[(4-nitrophenyl)methyl]sulfanyl}-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole
CAS Number:
860610-94-2
Molecular Formula:
C20H27N3O3S
Molecular Weight:
389.5117
MDL Number:
MFCD03305411
IUPAC Name:
2-[(4-nitrophenyl)methylsulfanyl]-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole
InChI:
InChI=1S/C20H27N3O3S/c1-2-3-4-5-15-6-10-17(11-7-15)19-21-22-20(26-19)27-14-16-8-12-18(13-9-16)23(24)25/h8-9,12-13,15,17H,2-7,10-11,14H2,1H3
InChI Key:
HNYXMOPSBNUPHW-UHFFFAOYSA-N
SMILES:
CCCCCC1CCC(CC1)c1nnc(o1)SCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.177g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
389.514g/mol
Monoisotopic Mass:
389.177g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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