5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium

C6H8PS2+ — CID 89441952

IUPAC5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium
SMILESC#CC1CC[P+](=S)SC1
InChIInChI=1S/C6H8PS2/c1-2-6-3-4-7(8)9-5-6/h1,6H,3-5H2/q+1
InChIKeySPVBLKLEMLDBSG-UHFFFAOYSA-N
MW175.24 g/mol
LogP2.23
Rot. Bonds

About 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium

5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium (PubChem CID 89441952) has the molecular formula C6H8PS2+ and a molecular weight of 175.24 g/mol. Its IUPAC name is 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium.

Molecular Properties

Compound Name5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium
PubChem CID89441952
Molecular FormulaC6H8PS2+
Molecular Weight175.24 g/mol
Exact Mass174.98
IUPAC Name5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium
SMILESC#CC1CC[P+](=S)SC1
InChIInChI=1S/C6H8PS2/c1-2-6-3-4-7(8)9-5-6/h1,6H,3-5H2/q+1
InChIKeySPVBLKLEMLDBSG-UHFFFAOYSA-N
XLogP2.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 52.23
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 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium?
The IUPAC name of 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium (CID 89441952) is 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium.
What is the SMILES notation for 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium?
The canonical SMILES for 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium is C#CC1CC[P+](=S)SC1.
What is the InChIKey of 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium?
The InChIKey is SPVBLKLEMLDBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8PS2/c1-2-6-3-4-7(8)9-5-6/h1,6H,3-5H2/q+1.
What are the key properties of 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium?
5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium has a molecular weight of 175.24 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-sulfanylidenethiaphosphinan-2-ium is sourced from PubChem (CID 89441952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).