ethyl 2-diethoxyphosphinothioylsulfanylacetate

C8H17O4PS2 — CID 13524

IUPACethyl 2-diethoxyphosphinothioylsulfanylacetate
SMILESCCOC(=O)CSP(=S)(OCC)OCC
InChIInChI=1S/C8H17O4PS2/c1-4-10-8(9)7-15-13(14,11-5-2)12-6-3/h4-7H2,1-3H3
InChIKeyAISZOMRXKKCPIS-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.58
Rot. Bonds8

About ethyl 2-diethoxyphosphinothioylsulfanylacetate

ethyl 2-diethoxyphosphinothioylsulfanylacetate (PubChem CID 13524) has the molecular formula C8H17O4PS2 and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphinothioylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphinothioylsulfanylacetate
PubChem CID13524
Molecular FormulaC8H17O4PS2
Molecular Weight272.33 g/mol
Exact Mass272.03
IUPAC Nameethyl 2-diethoxyphosphinothioylsulfanylacetate
SMILESCCOC(=O)CSP(=S)(OCC)OCC
InChIInChI=1S/C8H17O4PS2/c1-4-10-8(9)7-15-13(14,11-5-2)12-6-3/h4-7H2,1-3H3
InChIKeyAISZOMRXKKCPIS-UHFFFAOYSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate
CID 12845706
ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate
CID 20836038
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate
CID 18924387
ethyl 2-bromosulfanylacetate
CID 12575404
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate
CID 129318199
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate
CID 117059462
ethyl 2-(2-phosphonooxyethylsulfanyl)acetate
CID 88896715
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
diethoxy-(2-ethylsulfonylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 17241
ethyl 2-diethoxyphosphorylacetate
CID 10911236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphinothioylsulfanylacetate?
The IUPAC name of ethyl 2-diethoxyphosphinothioylsulfanylacetate (CID 13524) is ethyl 2-diethoxyphosphinothioylsulfanylacetate.
What is the SMILES notation for ethyl 2-diethoxyphosphinothioylsulfanylacetate?
The canonical SMILES for ethyl 2-diethoxyphosphinothioylsulfanylacetate is CCOC(=O)CSP(=S)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphinothioylsulfanylacetate?
The InChIKey is AISZOMRXKKCPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4PS2/c1-4-10-8(9)7-15-13(14,11-5-2)12-6-3/h4-7H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphinothioylsulfanylacetate?
ethyl 2-diethoxyphosphinothioylsulfanylacetate has a molecular weight of 272.33 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphinothioylsulfanylacetate is sourced from PubChem (CID 13524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).