5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide

C7H11O2PS — CID 88889630

IUPAC5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1COP(C)(=O)SC1C
InChIInChI=1S/C7H11O2PS/c1-4-7-5-9-10(3,8)11-6(7)2/h1,6-7H,5H2,2-3H3
InChIKeyWZUAJUHDQZXXIJ-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.21
Rot. Bonds

About 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide

5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide (PubChem CID 88889630) has the molecular formula C7H11O2PS and a molecular weight of 190.20 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide
PubChem CID88889630
Molecular FormulaC7H11O2PS
Molecular Weight190.20 g/mol
Exact Mass190.02
IUPAC Name5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1COP(C)(=O)SC1C
InChIInChI=1S/C7H11O2PS/c1-4-7-5-9-10(3,8)11-6(7)2/h1,6-7H,5H2,2-3H3
InChIKeyWZUAJUHDQZXXIJ-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide (CID 88889630) is 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide is C#CC1COP(C)(=O)SC1C.
What is the InChIKey of 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The InChIKey is WZUAJUHDQZXXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2PS/c1-4-7-5-9-10(3,8)11-6(7)2/h1,6-7H,5H2,2-3H3.
What are the key properties of 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide has a molecular weight of 190.20 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4-dimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide is sourced from PubChem (CID 88889630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).