but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane

C8H15O2PS — CID 135063585

IUPACbut-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCC#CCP(=S)(OCC)OCC
InChIInChI=1S/C8H15O2PS/c1-4-7-8-11(12,9-5-2)10-6-3/h5-6,8H2,1-3H3
InChIKeyBLELWCQWVJDKOZ-UHFFFAOYSA-N
MW206.25 g/mol
LogP2.39
Rot. Bonds5

About but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane

but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 135063585) has the molecular formula C8H15O2PS and a molecular weight of 206.25 g/mol. Its IUPAC name is but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebut-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID135063585
Molecular FormulaC8H15O2PS
Molecular Weight206.25 g/mol
Exact Mass206.05
IUPAC Namebut-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCC#CCP(=S)(OCC)OCC
InChIInChI=1S/C8H15O2PS/c1-4-7-8-11(12,9-5-2)10-6-3/h5-6,8H2,1-3H3
InChIKeyBLELWCQWVJDKOZ-UHFFFAOYSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.39
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 but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane (CID 135063585) is but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane is CC#CCP(=S)(OCC)OCC.
What is the InChIKey of but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is BLELWCQWVJDKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O2PS/c1-4-7-8-11(12,9-5-2)10-6-3/h5-6,8H2,1-3H3.
What are the key properties of but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane?
but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 206.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 135063585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).