[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate

C31H48O18S8 — CID 161492618

About [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate

[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate (PubChem CID 161492618) has the molecular formula C31H48O18S8 and a molecular weight of 965.24 g/mol. Its IUPAC name is [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate.

Molecular Properties

• Compound Name: [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
• PubChem CID: 161492618
• Molecular Formula: C31H48O18S8
• Molecular Weight: 965.24 g/mol
• Exact Mass: 964.06
• IUPAC Name: [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
• SMILES: O=C(CS)OCC(COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)(COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)COC(=O)CS
• InChI: InChI=1S/C31H48O18S8/c32-21(1-50)42-13-29(14-43-22(33)2-51,9-40-11-30(15-44-23(34)3-52,16-45-24(35)4-53)17-46-25(36)5-54)10-41-12-31(18-47-26(37)6-55,19-48-27(38)7-56)20-49-28(39)8-57/h50-57H,1-20H2
• InChIKey: WFUUITXXDNCHGI-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 228.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.24
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

The IUPAC name of [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate (CID 161492618) is [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate.

What is the SMILES notation for [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

The canonical SMILES for [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate is O=C(CS)OCC(COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)(COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)COC(=O)CS.

What is the InChIKey of [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

The InChIKey is WFUUITXXDNCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O18S8/c32-21(1-50)42-13-29(14-43-22(33)2-51,9-40-11-30(15-44-23(34)3-52,16-45-24(35)4-53)17-46-25(36)5-54)10-41-12-31(18-47-26(37)6-55,19-48-27(38)7-56)20-49-28(39)8-57/h50-57H,1-20H2.

What are the key properties of [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate has a molecular weight of 965.24 g/mol, XLogP of -0.24, 32 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate is sourced from PubChem (CID 161492618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).