bis(dimethoxyphosphinothioylsulfanyl) butanedioate

C8H16O8P2S4 — CID 87432209

IUPACbis(dimethoxyphosphinothioylsulfanyl) butanedioate
SMILESCOP(=S)(OC)SOC(=O)CCC(=O)OSP(=S)(OC)OC
InChIInChI=1S/C8H16O8P2S4/c1-11-17(19,12-2)21-15-7(9)5-6-8(10)16-22-18(20,13-3)14-4/h5-6H2,1-4H3
InChIKeyJQLFJRBVIHNFJE-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.18
Rot. Bonds11

About bis(dimethoxyphosphinothioylsulfanyl) butanedioate

bis(dimethoxyphosphinothioylsulfanyl) butanedioate (PubChem CID 87432209) has the molecular formula C8H16O8P2S4 and a molecular weight of 430.42 g/mol. Its IUPAC name is bis(dimethoxyphosphinothioylsulfanyl) butanedioate.

Molecular Properties

Compound Namebis(dimethoxyphosphinothioylsulfanyl) butanedioate
PubChem CID87432209
Molecular FormulaC8H16O8P2S4
Molecular Weight430.42 g/mol
Exact Mass429.92
IUPAC Namebis(dimethoxyphosphinothioylsulfanyl) butanedioate
SMILESCOP(=S)(OC)SOC(=O)CCC(=O)OSP(=S)(OC)OC
InChIInChI=1S/C8H16O8P2S4/c1-11-17(19,12-2)21-15-7(9)5-6-8(10)16-22-18(20,13-3)14-4/h5-6H2,1-4H3
InChIKeyJQLFJRBVIHNFJE-UHFFFAOYSA-N
XLogP3.18
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dimethoxyphosphinothioylsulfanyl) butanedioate?
The IUPAC name of bis(dimethoxyphosphinothioylsulfanyl) butanedioate (CID 87432209) is bis(dimethoxyphosphinothioylsulfanyl) butanedioate.
What is the SMILES notation for bis(dimethoxyphosphinothioylsulfanyl) butanedioate?
The canonical SMILES for bis(dimethoxyphosphinothioylsulfanyl) butanedioate is COP(=S)(OC)SOC(=O)CCC(=O)OSP(=S)(OC)OC.
What is the InChIKey of bis(dimethoxyphosphinothioylsulfanyl) butanedioate?
The InChIKey is JQLFJRBVIHNFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O8P2S4/c1-11-17(19,12-2)21-15-7(9)5-6-8(10)16-22-18(20,13-3)14-4/h5-6H2,1-4H3.
What are the key properties of bis(dimethoxyphosphinothioylsulfanyl) butanedioate?
bis(dimethoxyphosphinothioylsulfanyl) butanedioate has a molecular weight of 430.42 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethoxyphosphinothioylsulfanyl) butanedioate is sourced from PubChem (CID 87432209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).