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

C6H9OPS2 — CID 89446163

IUPAC5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)SC1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-9-8(2,7)10-5-6/h1,6H,4-5H2,2H3
InChIKeyOQPXDMTYBSIVFT-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.54
Rot. Bonds

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

5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide (PubChem CID 89446163) has the molecular formula C6H9OPS2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide
PubChem CID89446163
Molecular FormulaC6H9OPS2
Molecular Weight192.24 g/mol
Exact Mass191.98
IUPAC Name5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)SC1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-9-8(2,7)10-5-6/h1,6H,4-5H2,2H3
InChIKeyOQPXDMTYBSIVFT-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.54
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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Related Compounds

5-Ethynyl-2-methyl-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 88889639
4-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889768
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-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889917
6-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88890003
5-Ethynylthiaphosphinan-2-ium 2-oxide
CID 89441581
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-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 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide (CID 89446163) is 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide is C#CC1CSP(C)(=O)SC1.
What is the InChIKey of 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The InChIKey is OQPXDMTYBSIVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS2/c1-3-6-4-9-8(2,7)10-5-6/h1,6H,4-5H2,2H3.
What are the key properties of 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide?
5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide has a molecular weight of 192.24 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methyl-1,3,2λ5-dithiaphosphinane 2-oxide is sourced from PubChem (CID 89446163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).