2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

C17H34NO5PS2 — CID 126560039

IUPAC2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCSP(=O)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C17H34NO5PS2/c1-16(2,3)23-24(20,25-6)26-14-13-22-15(19)17(4,5)7-8-18-9-11-21-12-10-18/h7-14H2,1-6H3
InChIKeySXTCMOFIUOKKBD-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.30
Rot. Bonds10

About 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (PubChem CID 126560039) has the molecular formula C17H34NO5PS2 and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
PubChem CID126560039
Molecular FormulaC17H34NO5PS2
Molecular Weight427.57 g/mol
Exact Mass427.16
IUPAC Name2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCSP(=O)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C17H34NO5PS2/c1-16(2,3)23-24(20,25-6)26-14-13-22-15(19)17(4,5)7-8-18-9-11-21-12-10-18/h7-14H2,1-6H3
InChIKeySXTCMOFIUOKKBD-UHFFFAOYSA-N
XLogP4.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-dimethoxyphosphinothioylsulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118262907
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-[[2,2-dimethylpropyl-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 135276580
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
CID 145237039
2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 139303195
(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
CID 145397603
2-[hydroxy(methoxy)phosphoryl]oxyethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134417479
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
CID 145237010
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (CID 126560039) is 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is CSP(=O)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCOCC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The InChIKey is SXTCMOFIUOKKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34NO5PS2/c1-16(2,3)23-24(20,25-6)26-14-13-22-15(19)17(4,5)7-8-18-9-11-21-12-10-18/h7-14H2,1-6H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate has a molecular weight of 427.57 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is sourced from PubChem (CID 126560039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).