ethyl 2-(dibenzylphosphinothioylamino)acetate

C18H22NO2PS — CID 13241842

IUPACethyl 2-(dibenzylphosphinothioylamino)acetate
SMILESCCOC(=O)CNP(=S)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H22NO2PS/c1-2-21-18(20)13-19-22(23,14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3,(H,19,23)
InChIKeyDMOIQIHQSAQTDP-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.93
Rot. Bonds8

About ethyl 2-(dibenzylphosphinothioylamino)acetate

ethyl 2-(dibenzylphosphinothioylamino)acetate (PubChem CID 13241842) has the molecular formula C18H22NO2PS and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 2-(dibenzylphosphinothioylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(dibenzylphosphinothioylamino)acetate
PubChem CID13241842
Molecular FormulaC18H22NO2PS
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Nameethyl 2-(dibenzylphosphinothioylamino)acetate
SMILESCCOC(=O)CNP(=S)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H22NO2PS/c1-2-21-18(20)13-19-22(23,14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3,(H,19,23)
InChIKeyDMOIQIHQSAQTDP-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 2-(dibenzylphosphinothioylamino)acetate?
The IUPAC name of ethyl 2-(dibenzylphosphinothioylamino)acetate (CID 13241842) is ethyl 2-(dibenzylphosphinothioylamino)acetate.
What is the SMILES notation for ethyl 2-(dibenzylphosphinothioylamino)acetate?
The canonical SMILES for ethyl 2-(dibenzylphosphinothioylamino)acetate is CCOC(=O)CNP(=S)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylphosphinothioylamino)acetate?
The InChIKey is DMOIQIHQSAQTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2PS/c1-2-21-18(20)13-19-22(23,14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3,(H,19,23).
What are the key properties of ethyl 2-(dibenzylphosphinothioylamino)acetate?
ethyl 2-(dibenzylphosphinothioylamino)acetate has a molecular weight of 347.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylphosphinothioylamino)acetate is sourced from PubChem (CID 13241842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).