ethyl 3-diethoxyphosphorylsulfanylbutanoate

C10H21O5PS — CID 11335086

IUPACethyl 3-diethoxyphosphorylsulfanylbutanoate
SMILESCCOC(=O)CC(C)SP(=O)(OCC)OCC
InChIInChI=1S/C10H21O5PS/c1-5-13-10(11)8-9(4)17-16(12,14-6-2)15-7-3/h9H,5-8H2,1-4H3
InChIKeyVLIDGXSQQLPXOK-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.24
Rot. Bonds9

About ethyl 3-diethoxyphosphorylsulfanylbutanoate

ethyl 3-diethoxyphosphorylsulfanylbutanoate (PubChem CID 11335086) has the molecular formula C10H21O5PS and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 3-diethoxyphosphorylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-diethoxyphosphorylsulfanylbutanoate
PubChem CID11335086
Molecular FormulaC10H21O5PS
Molecular Weight284.31 g/mol
Exact Mass284.08
IUPAC Nameethyl 3-diethoxyphosphorylsulfanylbutanoate
SMILESCCOC(=O)CC(C)SP(=O)(OCC)OCC
InChIInChI=1S/C10H21O5PS/c1-5-13-10(11)8-9(4)17-16(12,14-6-2)15-7-3/h9H,5-8H2,1-4H3
InChIKeyVLIDGXSQQLPXOK-UHFFFAOYSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethoxyphosphorylsulfanylbutanoate?
The IUPAC name of ethyl 3-diethoxyphosphorylsulfanylbutanoate (CID 11335086) is ethyl 3-diethoxyphosphorylsulfanylbutanoate.
What is the SMILES notation for ethyl 3-diethoxyphosphorylsulfanylbutanoate?
The canonical SMILES for ethyl 3-diethoxyphosphorylsulfanylbutanoate is CCOC(=O)CC(C)SP(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-diethoxyphosphorylsulfanylbutanoate?
The InChIKey is VLIDGXSQQLPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5PS/c1-5-13-10(11)8-9(4)17-16(12,14-6-2)15-7-3/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 3-diethoxyphosphorylsulfanylbutanoate?
ethyl 3-diethoxyphosphorylsulfanylbutanoate has a molecular weight of 284.31 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethoxyphosphorylsulfanylbutanoate is sourced from PubChem (CID 11335086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).