Geometry & MOs

Info

ID:	233974
PubChem CID:	92297456
Reduced:	SN3C23H29 (1)
Stoich.:	AB3C23D29 (1)
Weight, g/mol:	217.095892
ΔH_f, kcal/mol:	38.14
Dipole, Da:	4.43
IP(EA), eV:	-8.48(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamodithioic acid

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CC(C1)(C)C)N(CCC#N)C(=S)NC2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations