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

C13H23O7PS — CID 88817044

IUPACdimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate
SMILESCCCSP(=O)(OCC)OC(C)=C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C13H23O7PS/c1-6-8-22-21(16,19-7-2)20-10(3)11(13(15)18-5)9-12(14)17-4/h6-9H2,1-5H3
InChIKeyPLCSVJVAIMXCNY-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.30
Rot. Bonds10

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

dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate (PubChem CID 88817044) has the molecular formula C13H23O7PS and a molecular weight of 354.36 g/mol. Its IUPAC name is dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate
PubChem CID88817044
Molecular FormulaC13H23O7PS
Molecular Weight354.36 g/mol
Exact Mass354.09
IUPAC Namedimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate
SMILESCCCSP(=O)(OCC)OC(C)=C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C13H23O7PS/c1-6-8-22-21(16,19-7-2)20-10(3)11(13(15)18-5)9-12(14)17-4/h6-9H2,1-5H3
InChIKeyPLCSVJVAIMXCNY-UHFFFAOYSA-N
XLogP3.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.30
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 dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
The IUPAC name of dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate (CID 88817044) is dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate.
What is the SMILES notation for dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
The canonical SMILES for dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate is CCCSP(=O)(OCC)OC(C)=C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
The InChIKey is PLCSVJVAIMXCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O7PS/c1-6-8-22-21(16,19-7-2)20-10(3)11(13(15)18-5)9-12(14)17-4/h6-9H2,1-5H3.
What are the key properties of dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate?
dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate has a molecular weight of 354.36 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[ethoxy(propylsulfanyl)phosphoryl]oxyethylidene]butanedioate is sourced from PubChem (CID 88817044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).