ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate

C12H17O4PS2 — CID 17435

IUPACethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
InChIInChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
InChIKeyXAMUDJHXFNRLCY-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.54
Rot. Bonds7

About ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate

ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate (PubChem CID 17435) has the molecular formula C12H17O4PS2 and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate
PubChem CID17435
Molecular FormulaC12H17O4PS2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC Nameethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
InChIInChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
InChIKeyXAMUDJHXFNRLCY-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.54
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

Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998
Phenethyl octanoate
CID 229888
Hexyl phenylacetate
CID 221691
Butyl phenylacetate
CID 31210
Citronellyl phenylacetate
CID 8767
Octyl phenylacetate
CID 61050
Pentyl phenylacetate
CID 98492
Phenethyl decanoate
CID 112733
Propyl phenylacetate
CID 221641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate (CID 17435) is ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate is CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1.
What is the InChIKey of ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate?
The InChIKey is XAMUDJHXFNRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3.
What are the key properties of ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate?
ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate has a molecular weight of 320.37 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate is sourced from PubChem (CID 17435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).