Free Chemical Databases
-
[Synonyms]
NSC648367
AIDS139348
AIDS-139348
NCI60_016779
3,4-Di(1-adamantyl)tetrahydro-3,4-thiophenediol
[Structure]
[ Properties Computed from Structure]
Molecular Weight 388.60644 [g/mol] Molecular Formula C24H36O2S XLogP 6.1 H-Bond Donor 2 H-Bond Acceptor 2 Rotatable Bond Count 2 Exact Mass 388.243601 MonoIsotopic Mass 388.243601 Topological Polar Surface Area 40.5 Heavy Atom Count 27 Formal Charge 0 Complexity 535 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3,4-bis(1-adamantyl)thiolane-3,4-diol
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)C4(CSCC4(C56CC7CC(C5)CC(C7)C6)O)O
InChI: InChI=1/C24H36O2S/c25-23(21-7-15-1-16(8-21)3-17(2-15)9-21)13-27-14-24
(23,26)22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20,25-26H,1-14H2
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