1,10-Diethyl 3,8-dithioxo-2,9-dithia-4,7-diazadecanedioate - CAS 19657-27-3

Catalog:	BB066425
Product Name:	1,10-Diethyl 3,8-dithioxo-2,9-dithia-4,7-diazadecanedioate
CAS:	19657-27-3
Synonyms:	Ethyl 2- (Ethoxycarbonylsulfa nylcarbothioylamino) Ethylcarbamothioylsu lfanylformate

Technical Data

IUPAC Name:	ethyl 2-(ethoxycarbonylsulfanylcarbothioylamino)ethylcarbamothioylsulfanylformate
Description:	1,10-Diethyl 3,8-dithioxo-2,9-dithia-4,7-diazadecanedioate is an intermediate in the synthesis of Ethylenebis(isothiocyanate) (E678550), a product of degradation of ethylenebis(dithiocarbamate) fungicides used on food crops and was assessed for potential teratogenic effects in mice.
Molecular Weight:	356.49
Molecular Formula:	C10H16N2O4S4
Canonical SMILES:	CCOC(=O)SC(=S)NCCNC(=S)SC(=O)OCC
InChI:	InChI=1S/C10H16N2O4S4/c1-3-15-9(13)19-7(17)11-5-6-12-8(18)20-10(14)16-4-2/h3-6H2,1-2H3,(H,11,17)(H,12,18)
InChI Key:	GAEADZPCZCQRKA-UHFFFAOYSA-N
References:	Gray, L., et al. Teratogen. Carcin. Mut., 4, 403 (1984).

Complexity:	331
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	355.99929169
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	355.99929169
Rotatable Bond Count:	11
Topological Polar Surface Area:	191Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3