4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane

C6H9O2PS — CID 88890180

IUPAC4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESC#CC1CCOP(C)(=S)O1
InChIInChI=1S/C6H9O2PS/c1-3-6-4-5-7-9(2,10)8-6/h1,6H,4-5H2,2H3
InChIKeyNEWQODTWOFOPNG-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.36
Rot. Bonds

About 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane

4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane (PubChem CID 88890180) has the molecular formula C6H9O2PS and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.

Molecular Properties

Compound Name4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
PubChem CID88890180
Molecular FormulaC6H9O2PS
Molecular Weight176.18 g/mol
Exact Mass176.01
IUPAC Name4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESC#CC1CCOP(C)(=S)O1
InChIInChI=1S/C6H9O2PS/c1-3-6-4-5-7-9(2,10)8-6/h1,6H,4-5H2,2H3
InChIKeyNEWQODTWOFOPNG-UHFFFAOYSA-N
XLogP1.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.36
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 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The IUPAC name of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane (CID 88890180) is 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.
What is the SMILES notation for 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The canonical SMILES for 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is C#CC1CCOP(C)(=S)O1.
What is the InChIKey of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The InChIKey is NEWQODTWOFOPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O2PS/c1-3-6-4-5-7-9(2,10)8-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane has a molecular weight of 176.18 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is sourced from PubChem (CID 88890180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).