ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate

C14H21O4PS2 — CID 3732682

IUPACethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SP(=S)(OCC)OCC)c1ccccc1
InChIInChI=1S/C14H21O4PS2/c1-4-16-14(15)13(12-10-8-7-9-11-12)21-19(20,17-5-2)18-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyDVGUEIXWAYIRFZ-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.32
Rot. Bonds9

About ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate

ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate (PubChem CID 3732682) has the molecular formula C14H21O4PS2 and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
PubChem CID3732682
Molecular FormulaC14H21O4PS2
Molecular Weight348.43 g/mol
Exact Mass348.06
IUPAC Nameethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SP(=S)(OCC)OCC)c1ccccc1
InChIInChI=1S/C14H21O4PS2/c1-4-16-14(15)13(12-10-8-7-9-11-12)21-19(20,17-5-2)18-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyDVGUEIXWAYIRFZ-UHFFFAOYSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.32
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-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate
CID 114986791
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
diethoxy-[ethoxy(phenyl)methyl]sulfanyl-sulfanylidene-λ5-phosphane
CID 171980085
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
CID 14740095
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
CID 21118678
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate (CID 3732682) is ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate is CCOC(=O)C(SP(=S)(OCC)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate?
The InChIKey is DVGUEIXWAYIRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4PS2/c1-4-16-14(15)13(12-10-8-7-9-11-12)21-19(20,17-5-2)18-6-3/h7-11,13H,4-6H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate?
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate has a molecular weight of 348.43 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate is sourced from PubChem (CID 3732682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).