N,N'-dibutyltrisulfane-1,3-dicarbothioamide(CAS No. 5463-62-7)

Details:

【Name】
N,N'-dibutyltrisulfane-1,3-dicarbothioamide
【Iupac name】
(butylcarbamothioyldisulfanyl) N-butylcarbamodithioate
【CAS Registry number】
5463-62-7
【Synonyms】
NSC15268
5463-62-7
AC1MHFHE
NSC 15268
NSC-15268
N(1),N(3)-Dibutyl-1,3-trisulfanedicarbothioamide
N~1~,N~3~-Dibutyl-1,3-trisulfanedicarbothioamide
(butylcarbamothioyldisulfanyl) N-butylcarbamodithioate
【Molecular Formula】
C10H20N2S5 (Products with the same molecular formula)
【Molecular Weight】
328.6042
【Inchi】
InChI=1/C10H20N2S5/c1-3-5-7-11-9(13)15-17-16-10(14)12-8-6-4-2/h3-8H2,1-2H3,(H,11,13)(H,12,14)
【Canonical SMILES】
CCCCNC(=S)SSSC(=S)NCCCC
【MOL File】
5463-62-7.mol
Chemical and Physical Properties
【Density】
1.248g/cm3
【Boiling Point】
426.5°C at 760 mmHg
【Refractive Index】
1.634
【Flash Point】
211.7°C
【Computed Properties】
Molecular Weight:328.6042 [g/mol]
Molecular Formula:C10H20N2S5
XLogP3-AA:4.3
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:10
Tautomer Count:3
Exact Mass:328.023002
MonoIsotopic Mass:328.023002
Topological Polar Surface Area:164
Heavy Atom Count:17
Formal Charge:0
Complexity:201
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Hydrophobe Count:2
Effective Rotor Count:12
Conformer Sampling RMSD:1.2
CID Conformer Count:209