1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane

C16H36O6P2S — CID 134977347

IUPAC1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
SMILESCC(C)COP(=O)(OCC(C)C)SP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C16H36O6P2S/c1-13(2)9-19-23(17,20-10-14(3)4)25-24(18,21-11-15(5)6)22-12-16(7)8/h13-16H,9-12H2,1-8H3
InChIKeyNULGGTJRTICUOT-UHFFFAOYSA-N
MW418.47 g/mol
LogP6.63
Rot. Bonds14

About 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane

1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane (PubChem CID 134977347) has the molecular formula C16H36O6P2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane.

Molecular Properties

Compound Name1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
PubChem CID134977347
Molecular FormulaC16H36O6P2S
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
SMILESCC(C)COP(=O)(OCC(C)C)SP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C16H36O6P2S/c1-13(2)9-19-23(17,20-10-14(3)4)25-24(18,21-11-15(5)6)22-12-16(7)8/h13-16H,9-12H2,1-8H3
InChIKeyNULGGTJRTICUOT-UHFFFAOYSA-N
XLogP6.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl phosphate
CID 22629809
2-methylpropyl dipropan-2-yl phosphate
CID 10728615
bis[1-[bis[1-[bis(2-methylpropoxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy]-hydroxy-sulfanylidene-λ5-phosphane
CID 153452705
2-methyl-1-[methyl(propoxy)phosphoryl]oxypropane
CID 86168978
disodium;2-methylpropoxy-dioxido-sulfanylidene-λ5-phosphane
CID 90022851
chloro methyl 2-methylpropyl phosphate
CID 118608255
2-methyl-1-[2-methylpropyl(propan-2-yloxy)phosphoryl]oxypropane
CID 175524065
1-[2-methoxyethoxy(methyl)phosphoryl]oxy-2-methylpropane
CID 170850888
bis(2-methylpropoxy)methylsilane
CID 123767341
methane;methylidene-tris(2-methylpropoxy)-λ5-phosphane
CID 158113780
1-[1-[bis(2-methylpropoxy)phosphorylsulfanyl]propan-2-yloxy-[1-[2-methylbutoxy(2-methylpropoxy)phosphoryl]sulfanylpropan-2-yloxy]phosphoryl]sulfanylpropan-2-ol
CID 162483316
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
The IUPAC name of 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane (CID 134977347) is 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane.
What is the SMILES notation for 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
The canonical SMILES for 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane is CC(C)COP(=O)(OCC(C)C)SP(=O)(OCC(C)C)OCC(C)C.
What is the InChIKey of 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
The InChIKey is NULGGTJRTICUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O6P2S/c1-13(2)9-19-23(17,20-10-14(3)4)25-24(18,21-11-15(5)6)22-12-16(7)8/h13-16H,9-12H2,1-8H3.
What are the key properties of 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane?
1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane has a molecular weight of 418.47 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane is sourced from PubChem (CID 134977347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).