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

C6H9OPS3 — CID 89446182

IUPAC5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(=O)(SC)SC1
InChIInChI=1S/C6H9OPS3/c1-3-6-4-10-8(7,9-2)11-5-6/h1,6H,4-5H2,2H3
InChIKeyNHZZNGZINJACIW-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.19
Rot. Bonds1

About 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide

5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide (PubChem CID 89446182) has the molecular formula C6H9OPS3 and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide
PubChem CID89446182
Molecular FormulaC6H9OPS3
Molecular Weight224.31 g/mol
Exact Mass223.96
IUPAC Name5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(=O)(SC)SC1
InChIInChI=1S/C6H9OPS3/c1-3-6-4-10-8(7,9-2)11-5-6/h1,6H,4-5H2,2H3
InChIKeyNHZZNGZINJACIW-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

(4R)-5-ethynyl-4-methyltrithiane 2-oxide
CID 88889624
5-Ethynyl-2-methyl-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 88889639
5-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 88889659
5-Ethynyl-2,5-dimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 88889862
4-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889900
5-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89441972
4-Ethynyl-2-methylsulfanyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89445916
4-Ethynyl-2-methyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89445943
5-Ethynyl-2-methyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89446163
5-Ethynyl-2-methoxy-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 89446187
5-Ethynyl-2,4-dimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89446222
5-Ethynyl-4-methyltrithiane 2-oxide
CID 89446225

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide (CID 89446182) is 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide is C#CC1CSP(=O)(SC)SC1.
What is the InChIKey of 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The InChIKey is NHZZNGZINJACIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS3/c1-3-6-4-10-8(7,9-2)11-5-6/h1,6H,4-5H2,2H3.
What are the key properties of 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide?
5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide has a molecular weight of 224.31 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methylsulfanyl-1,3,2λ5-dithiaphosphinane 2-oxide is sourced from PubChem (CID 89446182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).