3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide

C8H13OPS — CID 89445852

IUPAC3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CCCP(=O)(SC)C1
InChIInChI=1S/C8H13OPS/c1-3-8-5-4-6-10(9,7-8)11-2/h1,8H,4-7H2,2H3
InChIKeyFGOSFNJDMIOUAJ-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.67
Rot. Bonds1

About 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide

3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide (PubChem CID 89445852) has the molecular formula C8H13OPS and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide
PubChem CID89445852
Molecular FormulaC8H13OPS
Molecular Weight188.23 g/mol
Exact Mass188.04
IUPAC Name3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CCCP(=O)(SC)C1
InChIInChI=1S/C8H13OPS/c1-3-8-5-4-6-10(9,7-8)11-2/h1,8H,4-7H2,2H3
InChIKeyFGOSFNJDMIOUAJ-UHFFFAOYSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.67
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

5-Ethynyl-2,4-dimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889627
4-Ethynyl-1-methylsulfanyl-1lambda5-phosphinane 1-oxide
CID 88889658
3-Ethynyl-1,5-dimethyl-1lambda5-phosphinane 1-oxide
CID 88889948
3-Ethynyl-1-methyl-1lambda5-phosphinane 1-oxide
CID 89445834
3-Ethynyl-1-methylsulfanyl-1-sulfanylidene-1lambda5-phosphinane
CID 89445878
5-Ethynyl-2,4,6-trimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89446353
3,5-Diethynyl-1-methyl-1lambda5-phosphinane 1-oxide
CID 89446933

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide?
The IUPAC name of 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide (CID 89445852) is 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide?
The canonical SMILES for 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide is C#CC1CCCP(=O)(SC)C1.
What is the InChIKey of 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide?
The InChIKey is FGOSFNJDMIOUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13OPS/c1-3-8-5-4-6-10(9,7-8)11-2/h1,8H,4-7H2,2H3.
What are the key properties of 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide?
3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide has a molecular weight of 188.23 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methylsulfanyl-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 89445852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).