Geometry & MOs

Info

ID:	364630
PubChem CID:	127315925
Reduced:	NSO2C14H17 (1)
Stoich.:	ABC2D14E17 (1)
Weight, g/mol:	239.109233
ΔH_f, kcal/mol:	-58.3
Dipole, Da:	5.36
IP(EA), eV:	-8.79(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1,3-dimethylpyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

C1CN(CCSC1)C(=O)C2COC3=CC=CC=C23

DOS

IR

Vibrations