Geometry & MOs

Info

ID:	386740
PubChem CID:	134982750
Reduced:	CoB2S2C41H55 (1)
Stoich.:	AB2C2D41E55 (1)
Weight, g/mol:	363.150429
ΔH_f, kcal/mol:	78.11
Dipole, Da:	42.27
IP(EA), eV:	-10.36(-5.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(hydroxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindol-5-yl]methanol

Drug info:

PubChemData

Smile

B1(CC(C(C1)(C)C)(C)C)C2=C(C(=C(CC2)B3CC(C(C3)(C)C)(C)C)CSC4=CC=CC=C4)CSC5=CC=CC=C5.C1=C[CH]C=C1.[Co]

DOS

IR

Vibrations