rac trans-1,2-Bis(thioacetateacetamido)cyclohexane - CAS 1217640-42-0

Catalog:	BB072604
Product Name:	rac trans-1,2-Bis(thioacetateacetamido)cyclohexane
CAS:	1217640-42-0
Synonyms:	rac trans-1,2-Bis(thioacetateacetamido)cyclohexane; S-[2-[[(1S,2S)-2-[(2-acetylsulfanylacetyl)amino]cyclohexyl]amino]-2-oxoethyl] ethanethioate; (+/-)-trans-1,2-Bis(thioacetateacetamido)cyclohexane; S,S'-{(1S,2S)-Cyclohexane-1,2-diylbis[azanediyl(2-oxoethane-2,1-diyl)]} diethanethioate

Technical Data

IUPAC Name:	S-[2-[[(1S,2S)-2-[(2-acetylsulfanylacetyl)amino]cyclohexyl]amino]-2-oxoethyl] ethanethioate
Description:	rac trans-1,2-Bis(thioacetateacetamido)cyclohexane (cas# 1217640-42-0) is a compound useful in organic synthesis.
Molecular Weight:	346.47
Molecular Formula:	C14H22N2O4S2
Canonical SMILES:	CC(=O)SCC(=O)NC1CCCCC1NC(=O)CSC(=O)C
InChI:	InChI=1S/C14H22N2O4S2/c1-9(17)21-7-13(19)15-11-5-3-4-6-12(11)16-14(20)8-22-10(2)18/h11-12H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t11-,12-/m0/s1
InChI Key:	CFZAYVVXCBEZLA-RYUDHWBXSA-N
Melting Point:	199-202°C
Solubility:	Methanol
Appearance:	White Solid
References:	Woycechowsky, K.J., et al. Chem. Biol., 6, 871 (1999).

Complexity:	403
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	346.10209953
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	346.10209953
Rotatable Bond Count:	8
Topological Polar Surface Area:	143Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1