2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

C21H42NO5PS2 — CID 134232921

IUPAC2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCC(C)CCOP(=S)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C21H42NO5PS2/c1-18(2)8-13-26-28(29,27-20(3,4)5)30-17-16-25-19(23)21(6,7)9-10-22-11-14-24-15-12-22/h18H,8-17H2,1-7H3
InChIKeyHSWRTBWARKUBGP-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.11
Rot. Bonds13

About 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (PubChem CID 134232921) has the molecular formula C21H42NO5PS2 and a molecular weight of 483.68 g/mol. Its IUPAC name is 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Name2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
PubChem CID134232921
Molecular FormulaC21H42NO5PS2
Molecular Weight483.68 g/mol
Exact Mass483.22
IUPAC Name2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCC(C)CCOP(=S)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C21H42NO5PS2/c1-18(2)8-13-26-28(29,27-20(3,4)5)30-17-16-25-19(23)21(6,7)9-10-22-11-14-24-15-12-22/h18H,8-17H2,1-7H3
InChIKeyHSWRTBWARKUBGP-UHFFFAOYSA-N
XLogP5.11
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.11
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-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232893
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 139303195
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
CID 145237039
2-[[2,2-dimethylpropyl-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 135276580
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-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
CID 145397603
2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
CID 145237010
bis[(2-methylpropan-2-yl)oxy]-oxido-sulfanylidene-λ5-phosphane;2-[bis[(2-methylpropan-2-yl)oxy]phosphorylsulfanyl]ethyl 2,2-dimethyl-4-piperidin-1-ylbutanoate;1-[2-[bis[(2-methylpropan-2-yl)oxy]phosphorylsulfanyl]ethyl]piperidine;1-[bis[(2-methylpropan-2-yl)oxy]phosphorylsulfanylmethyl]piperidine;2-[methoxymethylsulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-2-methylpropane;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylsulfanylphosphoryl]oxypropane)
CID 158117542

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The IUPAC name of 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (CID 134232921) is 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.
What is the SMILES notation for 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The canonical SMILES for 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is CC(C)CCOP(=S)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCOCC1.
What is the InChIKey of 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The InChIKey is HSWRTBWARKUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO5PS2/c1-18(2)8-13-26-28(29,27-20(3,4)5)30-17-16-25-19(23)21(6,7)9-10-22-11-14-24-15-12-22/h18H,8-17H2,1-7H3.
What are the key properties of 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate has a molecular weight of 483.68 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is sourced from PubChem (CID 134232921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).