5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide

C8H13OPS — CID 88889926

IUPAC5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1(C)CCP(C)(=O)SC1
InChIInChI=1S/C8H13OPS/c1-4-8(2)5-6-10(3,9)11-7-8/h1H,5-7H2,2-3H3
InChIKeyDVFWUFKEGGQHOU-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.67
Rot. Bonds

About 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide

5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide (PubChem CID 88889926) has the molecular formula C8H13OPS and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide
PubChem CID88889926
Molecular FormulaC8H13OPS
Molecular Weight188.23 g/mol
Exact Mass188.04
IUPAC Name5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1(C)CCP(C)(=O)SC1
InChIInChI=1S/C8H13OPS/c1-4-8(2)5-6-10(3,9)11-7-8/h1H,5-7H2,2-3H3
InChIKeyDVFWUFKEGGQHOU-UHFFFAOYSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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
5-Ethynyl-2,4,5-trimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 88889733
4-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889768
5-Ethynyl-2,4,5-trimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889798
5-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889917
5-Ethynyl-2,4,4-trimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89441996
4-Ethynyl-2,4,5-trimethyl-1,2lambda5-thiaphospholane 2-oxide
CID 89703536

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide (CID 88889926) is 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide is C#CC1(C)CCP(C)(=O)SC1.
What is the InChIKey of 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
The InChIKey is DVFWUFKEGGQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13OPS/c1-4-8(2)5-6-10(3,9)11-7-8/h1H,5-7H2,2-3H3.
What are the key properties of 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide has a molecular weight of 188.23 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,5-dimethyl-1,2λ5-thiaphosphinane 2-oxide is sourced from PubChem (CID 88889926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).