4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane

C6H9OPS — CID 89441931

IUPAC4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane
SMILESC#CC1COP(C)(=S)C1
InChIInChI=1S/C6H9OPS/c1-3-6-4-7-8(2,9)5-6/h1,6H,4-5H2,2H3
InChIKeyNSGBBRGCDLWJGZ-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.29
Rot. Bonds

About 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane

4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane (PubChem CID 89441931) has the molecular formula C6H9OPS and a molecular weight of 160.18 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane.

Molecular Properties

Compound Name4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane
PubChem CID89441931
Molecular FormulaC6H9OPS
Molecular Weight160.18 g/mol
Exact Mass160.01
IUPAC Name4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane
SMILESC#CC1COP(C)(=S)C1
InChIInChI=1S/C6H9OPS/c1-3-6-4-7-8(2,9)5-6/h1,6H,4-5H2,2H3
InChIKeyNSGBBRGCDLWJGZ-UHFFFAOYSA-N
XLogP1.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1,2λ5-oxaphospholane?
The IUPAC name of 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane (CID 89441931) is 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane.
What is the SMILES notation for 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane?
The canonical SMILES for 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane is C#CC1COP(C)(=S)C1.
What is the InChIKey of 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane?
The InChIKey is NSGBBRGCDLWJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS/c1-3-6-4-7-8(2,9)5-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane?
4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane has a molecular weight of 160.18 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphospholane is sourced from PubChem (CID 89441931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).