ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

C17H35N2O5PSSe — CID 142489153

IUPACethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCC.CC(C)OP(=[Se])(N=O)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C15H29N2O5PSSe.C2H6/c1-13(2)22-23(25,16-19)24-12-11-21-14(18)15(3,4)5-6-17-7-9-20-10-8-17;1-2/h13H,5-12H2,1-4H3;1-2H3
InChIKeySWAIBPLHKOFORV-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.07
Rot. Bonds11

About ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (PubChem CID 142489153) has the molecular formula C17H35N2O5PSSe and a molecular weight of 489.48 g/mol. Its IUPAC name is ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Nameethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
PubChem CID142489153
Molecular FormulaC17H35N2O5PSSe
Molecular Weight489.48 g/mol
Exact Mass490.12
IUPAC Nameethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCC.CC(C)OP(=[Se])(N=O)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C15H29N2O5PSSe.C2H6/c1-13(2)22-23(25,16-19)24-12-11-21-14(18)15(3,4)5-6-17-7-9-20-10-8-17;1-2/h13H,5-12H2,1-4H3;1-2H3
InChIKeySWAIBPLHKOFORV-UHFFFAOYSA-N
XLogP4.07
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232921
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
CID 145237039
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
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-[[2,2-dimethylpropyl-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 135276580
2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate
CID 145293789
2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
CID 145237010

Frequently Asked Questions

What is the IUPAC name of ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The IUPAC name of ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (CID 142489153) is ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.
What is the SMILES notation for ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The canonical SMILES for ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is CC.CC(C)OP(=[Se])(N=O)SCCOC(=O)C(C)(C)CCN1CCOCC1.
What is the InChIKey of ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The InChIKey is SWAIBPLHKOFORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2O5PSSe.C2H6/c1-13(2)22-23(25,16-19)24-12-11-21-14(18)15(3,4)5-6-17-7-9-20-10-8-17;1-2/h13H,5-12H2,1-4H3;1-2H3.
What are the key properties of ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate has a molecular weight of 489.48 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is sourced from PubChem (CID 142489153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).