Geometry & MOs

Info

ID:	405344
PubChem CID:	135073569
Reduced:	SP3N7O19C31H44 (1)
Stoich.:	AB3C7D19E31F44 (1)
Weight, g/mol:	178.081622
ΔH_f, kcal/mol:	-937.01
Dipole, Da:	7.69
IP(EA), eV:	-8.89(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-phenyl-2,3,4,5-tetrahydrothiopyran

Drug info:

PubChemData

Smile

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1C(C([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O

DOS

IR

Vibrations