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

C7H11OPS2 — CID 89446222

IUPAC5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)SC1C
InChIInChI=1S/C7H11OPS2/c1-4-7-5-10-9(3,8)11-6(7)2/h1,6-7H,5H2,2-3H3
InChIKeyWEVUMAOCIYYAGD-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.93
Rot. Bonds

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

5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (PubChem CID 89446222) has the molecular formula C7H11OPS2 and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
PubChem CID89446222
Molecular FormulaC7H11OPS2
Molecular Weight206.27 g/mol
Exact Mass206.00
IUPAC Name5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)SC1C
InChIInChI=1S/C7H11OPS2/c1-4-7-5-10-9(3,8)11-6(7)2/h1,6-7H,5H2,2-3H3
InChIKeyWEVUMAOCIYYAGD-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.93
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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Launch Full Analysis

Related Compounds

(4R)-5-ethynyl-4-methyltrithiane 2-oxide
CID 88889624
5-Ethynyl-2-methyl-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 88889639
5-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889657
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-2,5-dimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 88889862
4-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889900
5-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889917
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88890006
5-Ethynylthiaphosphinan-2-ium 2-oxide
CID 89441581
5-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89441972
4-Ethynyl-2-hydroxy-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 89442275

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (CID 89446222) is 5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide is C#CC1CSP(C)(=O)SC1C.
What is the InChIKey of 5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The InChIKey is WEVUMAOCIYYAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11OPS2/c1-4-7-5-10-9(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-dithiaphosphinane 2-oxide?
5-ethynyl-2,4-dimethyl-1,3,2λ5-dithiaphosphinane 2-oxide has a molecular weight of 206.27 g/mol, XLogP of 2.93, 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-dithiaphosphinane 2-oxide is sourced from PubChem (CID 89446222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).