6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide

C7H11OPS — CID 89441999

IUPAC6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CCCP(C)(=O)S1
InChIInChI=1S/C7H11OPS/c1-3-7-5-4-6-9(2,8)10-7/h1,7H,4-6H2,2H3
InChIKeyNISOAEOVSXSOCP-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.42
Rot. Bonds

About 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide

6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide (PubChem CID 89441999) has the molecular formula C7H11OPS and a molecular weight of 174.21 g/mol. Its IUPAC name is 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide.

Molecular Properties

Compound Name6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide
PubChem CID89441999
Molecular FormulaC7H11OPS
Molecular Weight174.21 g/mol
Exact Mass174.03
IUPAC Name6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CCCP(C)(=O)S1
InChIInChI=1S/C7H11OPS/c1-3-7-5-4-6-9(2,8)10-7/h1,7H,4-6H2,2H3
InChIKeyNISOAEOVSXSOCP-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.42
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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Related Compounds

4-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889768
5-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889917
6-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88890003
6-Ethynyl-2-methyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 89445934
4-Ethynyl-2-methyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89445943

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
The IUPAC name of 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide (CID 89441999) is 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide.
What is the SMILES notation for 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
The canonical SMILES for 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide is C#CC1CCCP(C)(=O)S1.
What is the InChIKey of 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
The InChIKey is NISOAEOVSXSOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11OPS/c1-3-7-5-4-6-9(2,8)10-7/h1,7H,4-6H2,2H3.
What are the key properties of 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide has a molecular weight of 174.21 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide is sourced from PubChem (CID 89441999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).