ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate

C12H17O6PS2 — CID 114986791

IUPACethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SP(=S)(OOC)OOC)c1ccccc1
InChIInChI=1S/C12H17O6PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)21-19(20,17-14-2)18-15-3/h5-9,11H,4H2,1-3H3
InChIKeyIOZOXNDZJNVTHU-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.40
Rot. Bonds9

About ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate

ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate (PubChem CID 114986791) has the molecular formula C12H17O6PS2 and a molecular weight of 352.37 g/mol. Its IUPAC name is ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate
PubChem CID114986791
Molecular FormulaC12H17O6PS2
Molecular Weight352.37 g/mol
Exact Mass352.02
IUPAC Nameethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SP(=S)(OOC)OOC)c1ccccc1
InChIInChI=1S/C12H17O6PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)21-19(20,17-14-2)18-15-3/h5-9,11H,4H2,1-3H3
InChIKeyIOZOXNDZJNVTHU-UHFFFAOYSA-N
XLogP3.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl 2-(2-methylbutylsulfanyl)-2-phenylacetate
CID 107746314
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate (CID 114986791) is ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate is CCOC(=O)C(SP(=S)(OOC)OOC)c1ccccc1.
What is the InChIKey of ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate?
The InChIKey is IOZOXNDZJNVTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O6PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)21-19(20,17-14-2)18-15-3/h5-9,11H,4H2,1-3H3.
What are the key properties of ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate?
ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate has a molecular weight of 352.37 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate is sourced from PubChem (CID 114986791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).