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

C6H9PS3 — CID 89445903

IUPAC4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane
SMILESC#CC1CCSP(C)(=S)S1
InChIInChI=1S/C6H9PS3/c1-3-6-4-5-9-7(2,8)10-6/h1,6H,4-5H2,2H3
InChIKeyVHGRAGCHMHOWOJ-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.80
Rot. Bonds

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

4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane (PubChem CID 89445903) has the molecular formula C6H9PS3 and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane.

Molecular Properties

Compound Name4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane
PubChem CID89445903
Molecular FormulaC6H9PS3
Molecular Weight208.31 g/mol
Exact Mass207.96
IUPAC Name4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane
SMILESC#CC1CCSP(C)(=S)S1
InChIInChI=1S/C6H9PS3/c1-3-6-4-5-9-7(2,8)10-6/h1,6H,4-5H2,2H3
InChIKeyVHGRAGCHMHOWOJ-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.80
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-dithiaphosphinane?
The IUPAC name of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane (CID 89445903) is 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane.
What is the SMILES notation for 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane?
The canonical SMILES for 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane is C#CC1CCSP(C)(=S)S1.
What is the InChIKey of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane?
The InChIKey is VHGRAGCHMHOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9PS3/c1-3-6-4-5-9-7(2,8)10-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane?
4-ethynyl-2-methyl-2-sulfanylidene-1,3,2λ5-dithiaphosphinane has a molecular weight of 208.31 g/mol, XLogP of 2.80, 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-dithiaphosphinane is sourced from PubChem (CID 89445903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).