3DMET: B00201

Universal description

 
Entry B00201
Name Mercaptoethanol; 2-Mercaptoethanol; Thioglycol
Formula C2H6OS
Weight 78.0139
Canonical SMILES OCCS
InChI 1/C2H6OS/c3-1-2-4/h3-4H,1-2H2
CASRN® 60-24-2
COMPOUND C00928
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 78.135
LogP(o/w) 0.047
SlogP -0.0915
LogS -0.37646
SMR 2.09398
TPSA (A2) 59.03
Number of rings 0
Number of atoms 10
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 9
   Single bonds 9
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 73.5
ASA (A2) 231.415
VSA (A2) 100.366
Density 1.06306
Diameter 3
Dipole (debye) 0
Globularity 0.129038
Potential energy (kcal/mol) 70.0977
   angle bend energy 1.01811
   electrostatic energy 3.78997
   non-bond energy 5.57733
   out-of-plane energy 0
   solvation energy -8.16312
   bond stretch-bend energy 0.117597
   torsion energy 0.825892
   Van del Waals energy 1.78736

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry