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

C7H11OPS — CID 88889768

IUPAC4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CCSP(C)(=O)C1
InChIInChI=1S/C7H11OPS/c1-3-7-4-5-10-9(2,8)6-7/h1,7H,4-6H2,2H3
InChIKeyQXQHCHFMPUSWKK-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.28
Rot. Bonds

About 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide

4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide (PubChem CID 88889768) has the molecular formula C7H11OPS and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide
PubChem CID88889768
Molecular FormulaC7H11OPS
Molecular Weight174.20 g/mol
Exact Mass174.03
IUPAC Name4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CCSP(C)(=O)C1
InChIInChI=1S/C7H11OPS/c1-3-7-4-5-10-9(2,8)6-7/h1,7H,4-6H2,2H3
InChIKeyQXQHCHFMPUSWKK-UHFFFAOYSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.28
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
5-Ethynyl-2-methyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889643
4-Ethynyl-2-methyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889703
5-Ethynyl-2,4,5-trimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889798
4-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889900
5-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889917
5-Ethynyl-2,5-dimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889926
5-Ethynylthiaphosphinan-2-ium 2-oxide
CID 89441581
5-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89441972
5-Ethynyl-2,4,4-trimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89441996
6-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89441999
4-Ethynyl-2-hydroxythiaphosphinane
CID 89442001

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide (CID 88889768) is 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide is C#CC1CCSP(C)(=O)C1.
What is the InChIKey of 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
The InChIKey is QXQHCHFMPUSWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11OPS/c1-3-7-4-5-10-9(2,8)6-7/h1,7H,4-6H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide?
4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide has a molecular weight of 174.20 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-1,2λ5-thiaphosphinane 2-oxide is sourced from PubChem (CID 88889768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).