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

C5H7OPS2 — CID 89442235

IUPAC4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane
SMILESC#CC1COP(C)(=S)S1
InChIInChI=1S/C5H7OPS2/c1-3-5-4-6-7(2,8)9-5/h1,5H,4H2,2H3
InChIKeyPFGUKSORJVDUPO-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.69
Rot. Bonds

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

4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane (PubChem CID 89442235) has the molecular formula C5H7OPS2 and a molecular weight of 178.22 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane.

Molecular Properties

Compound Name4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane
PubChem CID89442235
Molecular FormulaC5H7OPS2
Molecular Weight178.22 g/mol
Exact Mass177.97
IUPAC Name4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane
SMILESC#CC1COP(C)(=S)S1
InChIInChI=1S/C5H7OPS2/c1-3-5-4-6-7(2,8)9-5/h1,5H,4H2,2H3
InChIKeyPFGUKSORJVDUPO-UHFFFAOYSA-N
XLogP1.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.69
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-oxathiaphospholane?
The IUPAC name of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane (CID 89442235) is 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane.
What is the SMILES notation for 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane?
The canonical SMILES for 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane is C#CC1COP(C)(=S)S1.
What is the InChIKey of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane?
The InChIKey is PFGUKSORJVDUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7OPS2/c1-3-5-4-6-7(2,8)9-5/h1,5H,4H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane?
4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholane has a molecular weight of 178.22 g/mol, XLogP of 1.69, 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-oxathiaphospholane is sourced from PubChem (CID 89442235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).