diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane

C9H17O2PS — CID 135080156

IUPACdiethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane
SMILESC#CC(C)(C)P(=S)(OCC)OCC
InChIInChI=1S/C9H17O2PS/c1-6-9(4,5)12(13,10-7-2)11-8-3/h1H,7-8H2,2-5H3
InChIKeyHTWMBJMOXIVXJI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.78
Rot. Bonds5

About diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane

diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane (PubChem CID 135080156) has the molecular formula C9H17O2PS and a molecular weight of 220.27 g/mol. Its IUPAC name is diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namediethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane
PubChem CID135080156
Molecular FormulaC9H17O2PS
Molecular Weight220.27 g/mol
Exact Mass220.07
IUPAC Namediethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane
SMILESC#CC(C)(C)P(=S)(OCC)OCC
InChIInChI=1S/C9H17O2PS/c1-6-9(4,5)12(13,10-7-2)11-8-3/h1H,7-8H2,2-5H3
InChIKeyHTWMBJMOXIVXJI-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane?
The IUPAC name of diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane (CID 135080156) is diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane is C#CC(C)(C)P(=S)(OCC)OCC.
What is the InChIKey of diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane?
The InChIKey is HTWMBJMOXIVXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O2PS/c1-6-9(4,5)12(13,10-7-2)11-8-3/h1H,7-8H2,2-5H3.
What are the key properties of diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane?
diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane has a molecular weight of 220.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(2-methylbut-3-yn-2-yl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 135080156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).