4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione

C11H20NO6PS — CID 102110453

IUPAC4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione
SMILESCCOP(=O)(CCCSCC1NC(=O)OC1=O)OCC
InChIInChI=1S/C11H20NO6PS/c1-3-16-19(15,17-4-2)6-5-7-20-8-9-10(13)18-11(14)12-9/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyPSTKGFHUJLKYRB-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.01
Rot. Bonds10

About 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione

4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione (PubChem CID 102110453) has the molecular formula C11H20NO6PS and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione.

Molecular Properties

Compound Name4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione
PubChem CID102110453
Molecular FormulaC11H20NO6PS
Molecular Weight325.32 g/mol
Exact Mass325.07
IUPAC Name4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione
SMILESCCOP(=O)(CCCSCC1NC(=O)OC1=O)OCC
InChIInChI=1S/C11H20NO6PS/c1-3-16-19(15,17-4-2)6-5-7-20-8-9-10(13)18-11(14)12-9/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyPSTKGFHUJLKYRB-UHFFFAOYSA-N
XLogP2.01
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
8-diethoxyphosphoryloctan-1-ol
CID 10515886
2-deuterio-1-diethoxyphosphorylbutane
CID 102385353
2-(2-diethoxyphosphorylethylsulfanyl)-2-methylpropane
CID 71385662
N,3-bis(diethoxyphosphoryl)propan-1-amine
CID 12557390
6-diethoxyphosphorylhexan-3-one
CID 91326618
5-diethoxyphosphoryl-2-methylpent-1-ene
CID 11345027
5-diethoxyphosphorylpentanenitrile
CID 54374059
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
(2S)-2-(10-diethoxyphosphoryldecoxy)oxolane
CID 129383709
2-(3-diethoxyphosphoryl(1,2,3-13C3)propyl)-2-(113C)methyl-(213C)1,3-dioxolane
CID 10468402

Frequently Asked Questions

What is the IUPAC name of 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
The IUPAC name of 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione (CID 102110453) is 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione.
What is the SMILES notation for 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
The canonical SMILES for 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione is CCOP(=O)(CCCSCC1NC(=O)OC1=O)OCC.
What is the InChIKey of 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
The InChIKey is PSTKGFHUJLKYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO6PS/c1-3-16-19(15,17-4-2)6-5-7-20-8-9-10(13)18-11(14)12-9/h9H,3-8H2,1-2H3,(H,12,14).
What are the key properties of 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione has a molecular weight of 325.32 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-diethoxyphosphorylpropylsulfanylmethyl)-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 102110453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).