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

C7H9PS2 — CID 89446468

IUPAC3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESC#CC1=CCP(=S)(SC)C1
InChIInChI=1S/C7H9PS2/c1-3-7-4-5-8(9,6-7)10-2/h1,4H,5-6H2,2H3
InChIKeyOYBHXEWHWXEDTH-UHFFFAOYSA-N
MW188.26 g/mol
LogP2.32
Rot. Bonds1

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

3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (PubChem CID 89446468) has the molecular formula C7H9PS2 and a molecular weight of 188.26 g/mol. Its IUPAC name is 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.

Molecular Properties

Compound Name3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
PubChem CID89446468
Molecular FormulaC7H9PS2
Molecular Weight188.26 g/mol
Exact Mass187.99
IUPAC Name3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESC#CC1=CCP(=S)(SC)C1
InChIInChI=1S/C7H9PS2/c1-3-7-4-5-8(9,6-7)10-2/h1,4H,5-6H2,2H3
InChIKeyOYBHXEWHWXEDTH-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 52.32
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 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The IUPAC name of 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (CID 89446468) is 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.
What is the SMILES notation for 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The canonical SMILES for 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is C#CC1=CCP(=S)(SC)C1.
What is the InChIKey of 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The InChIKey is OYBHXEWHWXEDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9PS2/c1-3-7-4-5-8(9,6-7)10-2/h1,4H,5-6H2,2H3.
What are the key properties of 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole has a molecular weight of 188.26 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is sourced from PubChem (CID 89446468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).