Geometry & MOs

Info

ID:	228576
PubChem CID:	87565328
Reduced:	BrNSO2C31H44 (2)
Stoich.:	ABCD2E31F44 (2)
Weight, g/mol:	253.059506
ΔH_f, kcal/mol:	-89.64
Dipole, Da:	0.84
IP(EA), eV:	-9.62(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-3-(thiophen-3-ylmethylidene)piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=CC(=C(C1=O)C3=C2C4=C(C=C3C(=O)N(C4=O)CC(CCCCCCCC)CCCCCCCCCC)C5=CC=C(S5)Br)C6=CC=C(S6)Br

DOS

IR

Vibrations