Geometry & MOs

Info

ID:	26709
PubChem CID:	794715
Reduced:	S2N3H9C10 (1)
Stoich.:	A2B3C9D10 (1)
Weight, g/mol:	277.077265
ΔH_f, kcal/mol:	90.11
Dipole, Da:	2.26
IP(EA), eV:	-8.11(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6S)-6-[(2-sulfanylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H]2N3C(=CS2)SC(=N3)N

DOS

IR

Vibrations