3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole

C7H9PS — CID 89446521

IUPAC3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESC#CC1=CCP(C)(=S)C1
InChIInChI=1S/C7H9PS/c1-3-7-4-5-8(2,9)6-7/h1,4H,5-6H2,2H3
InChIKeyRACQZBYKAFWVAC-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.67
Rot. Bonds

About 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole

3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (PubChem CID 89446521) has the molecular formula C7H9PS and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.

Molecular Properties

Compound Name3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
PubChem CID89446521
Molecular FormulaC7H9PS
Molecular Weight156.19 g/mol
Exact Mass156.02
IUPAC Name3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESC#CC1=CCP(C)(=S)C1
InChIInChI=1S/C7H9PS/c1-3-7-4-5-8(2,9)6-7/h1,4H,5-6H2,2H3
InChIKeyRACQZBYKAFWVAC-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The IUPAC name of 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (CID 89446521) is 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.
What is the SMILES notation for 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The canonical SMILES for 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is C#CC1=CCP(C)(=S)C1.
What is the InChIKey of 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The InChIKey is RACQZBYKAFWVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9PS/c1-3-7-4-5-8(2,9)6-7/h1,4H,5-6H2,2H3.
What are the key properties of 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole has a molecular weight of 156.19 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is sourced from PubChem (CID 89446521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).