diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate

C15H27O7PS — CID 88816841

IUPACdiethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate
SMILESCCCSP(=O)(OCC)OC(C)=C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H27O7PS/c1-6-10-24-23(18,21-9-4)22-12(5)13(15(17)20-8-3)11-14(16)19-7-2/h6-11H2,1-5H3
InChIKeyHMADZCXDKJRSBH-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.08
Rot. Bonds12

About diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate

diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate (PubChem CID 88816841) has the molecular formula C15H27O7PS and a molecular weight of 382.42 g/mol. Its IUPAC name is diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate
PubChem CID88816841
Molecular FormulaC15H27O7PS
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Namediethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate
SMILESCCCSP(=O)(OCC)OC(C)=C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H27O7PS/c1-6-10-24-23(18,21-9-4)22-12(5)13(15(17)20-8-3)11-14(16)19-7-2/h6-11H2,1-5H3
InChIKeyHMADZCXDKJRSBH-UHFFFAOYSA-N
XLogP4.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
The IUPAC name of diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate (CID 88816841) is diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate.
What is the SMILES notation for diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
The canonical SMILES for diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate is CCCSP(=O)(OCC)OC(C)=C(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
The InChIKey is HMADZCXDKJRSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O7PS/c1-6-10-24-23(18,21-9-4)22-12(5)13(15(17)20-8-3)11-14(16)19-7-2/h6-11H2,1-5H3.
What are the key properties of diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate has a molecular weight of 382.42 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate is sourced from PubChem (CID 88816841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).