ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane

C13H34O5P2S2 — CID 160683394

IUPACethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane
SMILESCC(C)COP(C)(O)=S.CCO.CSP(C)(=O)OCC(C)C
InChIInChI=1S/C6H15O2PS.C5H13O2PS.C2H6O/c1-6(2)5-8-9(3,7)10-4;1-5(2)4-7-8(3,6)9;1-2-3/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,9);3H,2H2,1H3
InChIKeyROLDQRKRKUPUKT-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.43
Rot. Bonds7

About ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane

ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane (PubChem CID 160683394) has the molecular formula C13H34O5P2S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane.

Molecular Properties

Compound Nameethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane
PubChem CID160683394
Molecular FormulaC13H34O5P2S2
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Nameethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane
SMILESCC(C)COP(C)(O)=S.CCO.CSP(C)(=O)OCC(C)C
InChIInChI=1S/C6H15O2PS.C5H13O2PS.C2H6O/c1-6(2)5-8-9(3,7)10-4;1-5(2)4-7-8(3,6)9;1-2-3/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,9);3H,2H2,1H3
InChIKeyROLDQRKRKUPUKT-UHFFFAOYSA-N
XLogP4.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethanol;sulfanylphosphonic acid;trihydroxy(sulfanylidene)-λ5-phosphane
CID 87962194
1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
CID 134977347
disodium;2-methylpropoxy-dioxido-sulfanylidene-λ5-phosphane
CID 90022851
alumane;hydroxy-(2-methylpropoxy)-(2-methylpropylsulfanyl)-sulfanylidene-λ5-phosphane
CID 175017596
2-methyl-1-[methyl(propoxy)phosphoryl]oxypropane
CID 86168978
[hydroxy(2-methylpropoxy)phosphinothioyl]methyl-methyl-oxophosphanium
CID 167632290
bis[1-[bis[1-[bis(2-methylpropoxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy]-hydroxy-sulfanylidene-λ5-phosphane
CID 153452705
ethanol;2-methyl-1-(2-methylpropoxy)propane
CID 23506368
3-hydroxyiminobutan-2-yl(2-methylpropoxy)phosphinic acid
CID 169084686
2-methylpropyl phosphate
CID 22629809
[hydroxy(2-methylpropoxy)phosphoryl]oxymethyl propanoate
CID 168729162
zinc bis(bis(2-methylpropoxy)-sulfanylidene-sulfido-λ5-phosphane)
CID 12504431

Frequently Asked Questions

What is the IUPAC name of ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane?
The IUPAC name of ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane (CID 160683394) is ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane.
What is the SMILES notation for ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane?
The canonical SMILES for ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane is CC(C)COP(C)(O)=S.CCO.CSP(C)(=O)OCC(C)C.
What is the InChIKey of ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane?
The InChIKey is ROLDQRKRKUPUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O2PS.C5H13O2PS.C2H6O/c1-6(2)5-8-9(3,7)10-4;1-5(2)4-7-8(3,6)9;1-2-3/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,9);3H,2H2,1H3.
What are the key properties of ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane?
ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane has a molecular weight of 396.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;hydroxy-methyl-(2-methylpropoxy)-sulfanylidene-λ5-phosphane;2-methyl-1-[methyl(methylsulfanyl)phosphoryl]oxypropane is sourced from PubChem (CID 160683394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).