Geometry & MOs

Info

ID:	184014
PubChem CID:	77102048
Reduced:	SO3C12H14 (1)
Stoich.:	AB3C12D14 (1)
Weight, g/mol:	243.1293
ΔH_f, kcal/mol:	-104.33
Dipole, Da:	7.23
IP(EA), eV:	-8.78(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-ethyl-4-(1,4-thiazepan-4-yl)but-2-enoate

Drug info:

PubChemData

Smile

CCC(=CCSC1=CC=CC=C1O)C(=O)O

DOS

IR

Vibrations