ethyl 3-diethylphosphinothioylbenzoate

C13H19O2PS — CID 796930

IUPACethyl 3-diethylphosphinothioylbenzoate
SMILESCCOC(=O)c1cccc(P(=S)(CC)CC)c1
InChIInChI=1S/C13H19O2PS/c1-4-15-13(14)11-8-7-9-12(10-11)16(17,5-2)6-3/h7-10H,4-6H2,1-3H3
InChIKeyROPWUTZACLTULW-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-diethylphosphinothioylbenzoate

ethyl 3-diethylphosphinothioylbenzoate (PubChem CID 796930) has the molecular formula C13H19O2PS and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 3-diethylphosphinothioylbenzoate.

Molecular Properties

Compound Nameethyl 3-diethylphosphinothioylbenzoate
PubChem CID796930
Molecular FormulaC13H19O2PS
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Nameethyl 3-diethylphosphinothioylbenzoate
SMILESCCOC(=O)c1cccc(P(=S)(CC)CC)c1
InChIInChI=1S/C13H19O2PS/c1-4-15-13(14)11-8-7-9-12(10-11)16(17,5-2)6-3/h7-10H,4-6H2,1-3H3
InChIKeyROPWUTZACLTULW-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethylphosphinothioylbenzoate?
The IUPAC name of ethyl 3-diethylphosphinothioylbenzoate (CID 796930) is ethyl 3-diethylphosphinothioylbenzoate.
What is the SMILES notation for ethyl 3-diethylphosphinothioylbenzoate?
The canonical SMILES for ethyl 3-diethylphosphinothioylbenzoate is CCOC(=O)c1cccc(P(=S)(CC)CC)c1.
What is the InChIKey of ethyl 3-diethylphosphinothioylbenzoate?
The InChIKey is ROPWUTZACLTULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O2PS/c1-4-15-13(14)11-8-7-9-12(10-11)16(17,5-2)6-3/h7-10H,4-6H2,1-3H3.
What are the key properties of ethyl 3-diethylphosphinothioylbenzoate?
ethyl 3-diethylphosphinothioylbenzoate has a molecular weight of 270.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethylphosphinothioylbenzoate is sourced from PubChem (CID 796930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).