dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate

C10H17O6PS2 — CID 6434757

IUPACdimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate
SMILESCCOP(=S)(OCC)S/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C10H17O6PS2/c1-5-15-17(18,16-6-2)19-8(10(12)14-4)7-9(11)13-3/h7H,5-6H2,1-4H3/b8-7+
InChIKeyHQZHKIRXWNEBTL-BQYQJAHWSA-N
MW328.35 g/mol
LogP2.25
Rot. Bonds8

About dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate

dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate (PubChem CID 6434757) has the molecular formula C10H17O6PS2 and a molecular weight of 328.35 g/mol. Its IUPAC name is dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate
PubChem CID6434757
Molecular FormulaC10H17O6PS2
Molecular Weight328.35 g/mol
Exact Mass328.02
IUPAC Namedimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate
SMILESCCOP(=S)(OCC)S/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C10H17O6PS2/c1-5-15-17(18,16-6-2)19-8(10(12)14-4)7-9(11)13-3/h7H,5-6H2,1-4H3/b8-7+
InChIKeyHQZHKIRXWNEBTL-BQYQJAHWSA-N
XLogP2.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate (CID 6434757) is dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate is CCOP(=S)(OCC)S/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate?
The InChIKey is HQZHKIRXWNEBTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17O6PS2/c1-5-15-17(18,16-6-2)19-8(10(12)14-4)7-9(11)13-3/h7H,5-6H2,1-4H3/b8-7+.
What are the key properties of dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate?
dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate has a molecular weight of 328.35 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-diethoxyphosphinothioylsulfanylbut-2-enedioate is sourced from PubChem (CID 6434757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).