3DMET: B00344

Universal description

 
Entry B00344
Name thiocyanate; thiocyanic acid
Formula CHNS
Weight 59.0856
Canonical SMILES SC#N
InChI 1/CHNS/c2-1-3/h3H
KEGG C01755
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 59.092
LogP(o/w) 0.428
SlogP 0.397284
LogS -1.01233
SMR 1.46
TPSA (A2) 62.59
Number of rings 0
Number of atoms 4
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 3
   Single bonds 2
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 51.375
ASA (A2) 183.87
VSA (A2) 72.644
Density 1.15021
Diameter 2
Dipole (debye) 0.700527
Globularity 0
Potential energy (kcal/mol) -0.393509
   angle bend energy 1.56492
   electrostatic energy -1.96127
   non-bond energy -1.96568
   out-of-plane energy 0
   solvation energy -8.58367
   bond stretch-bend energy 0.00635274
   torsion energy 0
   Van del Waals energy -0.00440624