2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(hydroxymethyl)-2-methyl-propane-1,3-diol; 2-sulfanylethanoate; 3-sulfanylpropanoate

Systemtic Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(hydroxymethyl)-2-methyl-propane-1,3-diol; 2-sulfanylethanoate; 3-sulfanylpropanoate Openeye Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(hydroxymethyl)-2-methyl-propane-1,3-diol; 2-sulfanylacetate; 3-sulfanylpropanoate CAS Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(hydroxymethyl)-2-methylpropane-1,3-diol; 2-mercaptoacetate; 3-mercaptopropanoate IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(hydroxymethyl)-2-methylpropane-1,3-diol; 2-sulfanylacetate; 3-sulfanylpropanoate Traditional Name: 2-ethyl-2-methylol-propane-1,3-diol; 2-mercaptoacetate; 3-mercaptopropionate; 2-methyl-2-methylol-propane-1,3-diol Formula: C26H50O18S6-6 MolecularWeight: 843.0544

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(CO)CO.CC(CO)(CO)CO.C(CS)C(=O)[O-].C(CS)C(=O)[O-].C(CS)C(=O)[O-].C(C(=O)[O-])S.C(C(=O)[O-])S.C(C(=O)[O-])S

Isomeric SMILES

CCC(CO)(CO)CO.CC(CO)(CO)CO.C(CS)C(=O)[O-].C(CS)C(=O)[O-].C(CS)C(=O)[O-].C(C(=O)[O-])S.C(C(=O)[O-])S.C(C(=O)[O-])S

InChI

InChI=1S/C6H14O3.C5H12O3.3C3H6O2S.3C2H4O2S/c1-2-6(3-7,4-8)5-9;1-5(2-6,3-7)4-8;3*4-3(5)1-2-6;3*3-2(4)1-5/h7-9H,2-5H2,1H3;6-8H,2-4H2,1H3;3*6H,1-2H2,(H,4,5);3*5H,1H2,(H,3,4)/p-6