5-ethynyl-1,3,2-dithiaphosphinane

C5H7PS2 — CID 88889740

IUPAC5-ethynyl-1,3,2-dithiaphosphinane
SMILESC#CC1CSPSC1
InChIInChI=1S/C5H7PS2/c1-2-5-3-7-6-8-4-5/h1,5-6H,3-4H2
InChIKeyVZBQORSHCWLKRW-UHFFFAOYSA-N
MW162.22 g/mol
LogP2.22
Rot. Bonds

About 5-ethynyl-1,3,2-dithiaphosphinane

5-ethynyl-1,3,2-dithiaphosphinane (PubChem CID 88889740) has the molecular formula C5H7PS2 and a molecular weight of 162.22 g/mol. Its IUPAC name is 5-ethynyl-1,3,2-dithiaphosphinane.

Molecular Properties

Compound Name5-ethynyl-1,3,2-dithiaphosphinane
PubChem CID88889740
Molecular FormulaC5H7PS2
Molecular Weight162.22 g/mol
Exact Mass161.97
IUPAC Name5-ethynyl-1,3,2-dithiaphosphinane
SMILESC#CC1CSPSC1
InChIInChI=1S/C5H7PS2/c1-2-5-3-7-6-8-4-5/h1,5-6H,3-4H2
InChIKeyVZBQORSHCWLKRW-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 52.22
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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Related Compounds

5-Ethynyltrithiane 2-oxide
CID 88889916
5-Ethynyl-2-sulfanylidenetrithiane
CID 89446924

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,3,2-dithiaphosphinane?
The IUPAC name of 5-ethynyl-1,3,2-dithiaphosphinane (CID 88889740) is 5-ethynyl-1,3,2-dithiaphosphinane.
What is the SMILES notation for 5-ethynyl-1,3,2-dithiaphosphinane?
The canonical SMILES for 5-ethynyl-1,3,2-dithiaphosphinane is C#CC1CSPSC1.
What is the InChIKey of 5-ethynyl-1,3,2-dithiaphosphinane?
The InChIKey is VZBQORSHCWLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7PS2/c1-2-5-3-7-6-8-4-5/h1,5-6H,3-4H2.
What are the key properties of 5-ethynyl-1,3,2-dithiaphosphinane?
5-ethynyl-1,3,2-dithiaphosphinane has a molecular weight of 162.22 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,3,2-dithiaphosphinane is sourced from PubChem (CID 88889740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).