(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid

C12H24NO6PS — CID 145397603

IUPAC(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
SMILESCOP(=O)(O)SCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C12H24NO6PS/c1-12(2,4-5-13-6-8-18-9-7-13)11(14)19-10-21-20(15,16)17-3/h4-10H2,1-3H3,(H,15,16)
InChIKeyWFQVIXIPJOBSPT-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.72
Rot. Bonds8

About (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid

(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid (PubChem CID 145397603) has the molecular formula C12H24NO6PS and a molecular weight of 341.37 g/mol. Its IUPAC name is (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid.

Molecular Properties

Compound Name(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
PubChem CID145397603
Molecular FormulaC12H24NO6PS
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
SMILESCOP(=O)(O)SCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C12H24NO6PS/c1-12(2,4-5-13-6-8-18-9-7-13)11(14)19-10-21-20(15,16)17-3/h4-10H2,1-3H3,(H,15,16)
InChIKeyWFQVIXIPJOBSPT-UHFFFAOYSA-N
XLogP1.72
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(methoxy)phosphoryl]oxyethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134417479
2-dimethoxyphosphinothioylsulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118262907
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 139303195
2-[[2,2-dimethylpropyl-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 135276580
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
CID 145237039
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232893
2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232921
2,2-dimethyl-4-morpholin-4-ylbutanethioamide
CID 65247018
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid?
The IUPAC name of (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid (CID 145397603) is (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid.
What is the SMILES notation for (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid?
The canonical SMILES for (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid is COP(=O)(O)SCOC(=O)C(C)(C)CCN1CCOCC1.
What is the InChIKey of (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid?
The InChIKey is WFQVIXIPJOBSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO6PS/c1-12(2,4-5-13-6-8-18-9-7-13)11(14)19-10-21-20(15,16)17-3/h4-10H2,1-3H3,(H,15,16).
What are the key properties of (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid?
(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid has a molecular weight of 341.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid is sourced from PubChem (CID 145397603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).