3DMET: B00344

Universal description

 
Entry B00344
Name Thiocyanate; Thiocyanic acid
Formula CHNS
Weight 58.983
Canonical SMILES NC#[SH+]
InChI 1/CH3NS/c2-1-3/h3H,2H2/p+1
CASRN® 463-56-9
COMPOUND C01755
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 60.1
LogP(o/w) 0.261
SlogP -0.591296
LogS -0.82271
SMR 1.54404
TPSA (A2) 26.02
Number of rings 0
Number of atoms 5
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 4
   Single bonds 3
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 50.375
ASA (A2) 181.902
VSA (A2) 70.3165
Density 1.17304
Diameter 2
Dipole (debye) 0
Globularity 1.05008e-07
Potential energy (kcal/mol) 85.8958
   angle bend energy 17.1737
   electrostatic energy -1.00468
   non-bond energy -1.01454
   out-of-plane energy 0
   solvation energy -80.8568
   bond stretch-bend energy 0
   torsion energy 0
   Van del Waals energy -0.00985745

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry