4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide

C6H9OPS3 — CID 89445916

IUPAC4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CCSP(=O)(SC)S1
InChIInChI=1S/C6H9OPS3/c1-3-6-4-5-10-8(7,9-2)11-6/h1,6H,4-5H2,2H3
InChIKeyUQZVVUJJWITNTG-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.33
Rot. Bonds1

About 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide

4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide (PubChem CID 89445916) has the molecular formula C6H9OPS3 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide
PubChem CID89445916
Molecular FormulaC6H9OPS3
Molecular Weight224.31 g/mol
Exact Mass223.96
IUPAC Name4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CCSP(=O)(SC)S1
InChIInChI=1S/C6H9OPS3/c1-3-6-4-5-10-8(7,9-2)11-6/h1,6H,4-5H2,2H3
InChIKeyUQZVVUJJWITNTG-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Phosphorotrithioic acid, S,S-dimethyl S-(prop-2-ynyl) ester
CID 86955
oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium
CID 88831785
5-Ethynyl-2,5-dimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 88889862
6-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88890003
4-Ethynyl-2-methyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89445943
4-Ethynyl-2-methoxy-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 89446033
5-Ethynyl-2-methyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89446163
5-Ethynyl-2-methylsulfanyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89446182
5-Ethynyl-2,4-dimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89446222

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide (CID 89445916) is 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide is C#CC1CCSP(=O)(SC)S1.
What is the InChIKey of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The InChIKey is UQZVVUJJWITNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS3/c1-3-6-4-5-10-8(7,9-2)11-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide has a molecular weight of 224.31 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide is sourced from PubChem (CID 89445916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).