Geometry & MOs

Info

ID:	350566
PubChem CID:	127278601
Reduced:	S2N3O4C16H19 (1)
Stoich.:	A2B3C4D16E19 (1)
Weight, g/mol:	235.114319
ΔH_f, kcal/mol:	-128.47
Dipole, Da:	4.12
IP(EA), eV:	-8.43(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-thiazepane

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CC1C(=O)NC2=CC3=C(C=C2)N=C(S3)N4CCOCC4

DOS

IR

Vibrations