5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide

C8H13OPS — CID 88889627

IUPAC5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)CC1C
InChIInChI=1S/C8H13OPS/c1-4-8-6-11-10(3,9)5-7(8)2/h1,7-8H,5-6H2,2-3H3
InChIKeyQRJJDPISXZLBGB-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.53
Rot. Bonds

About 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide

5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide (PubChem CID 88889627) has the molecular formula C8H13OPS and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide
PubChem CID88889627
Molecular FormulaC8H13OPS
Molecular Weight188.23 g/mol
Exact Mass188.04
IUPAC Name5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)CC1C
InChIInChI=1S/C8H13OPS/c1-4-8-6-11-10(3,9)5-7(8)2/h1,7-8H,5-6H2,2-3H3
InChIKeyQRJJDPISXZLBGB-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-1-methylsulfanyl-1lambda5-phosphinane 1-oxide
CID 88889658
4-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889768
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
3-Ethynyl-1-methylsulfanyl-1lambda5-phosphinane 1-oxide
CID 89445852
5-Ethynyl-2,4,6-trimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89446353
5-Ethynyl-2,4,4-trimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89446360

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide (CID 88889627) is 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide is C#CC1CSP(C)(=O)CC1C.
What is the InChIKey of 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
The InChIKey is QRJJDPISXZLBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13OPS/c1-4-8-6-11-10(3,9)5-7(8)2/h1,7-8H,5-6H2,2-3H3.
What are the key properties of 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide?
5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide has a molecular weight of 188.23 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4-dimethyl-1,2λ5-thiaphosphinane 2-oxide is sourced from PubChem (CID 88889627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).