4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide

C6H9O3PS — CID 89445969

IUPAC4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CCOP(=O)(SC)O1
InChIInChI=1S/C6H9O3PS/c1-3-6-4-5-8-10(7,9-6)11-2/h1,6H,4-5H2,2H3
InChIKeyHJXMGMCHOHSPCL-UHFFFAOYSA-N
MW192.18 g/mol
LogP1.90
Rot. Bonds1

About 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide

4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 89445969) has the molecular formula C6H9O3PS and a molecular weight of 192.18 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID89445969
Molecular FormulaC6H9O3PS
Molecular Weight192.18 g/mol
Exact Mass192.00
IUPAC Name4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CCOP(=O)(SC)O1
InChIInChI=1S/C6H9O3PS/c1-3-6-4-5-8-10(7,9-6)11-2/h1,6H,4-5H2,2H3
InChIKeyHJXMGMCHOHSPCL-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Ethynyl-2-methyl-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 88889674
4-Ethynyl-2,6-dimethyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 88889989
4-Ethynyl-2-methoxy-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 88890175
4-Ethynyl-2-methyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinane
CID 88890180
4-Ethynyl-2-methoxy-2-sulfanylidene-1,3,2lambda5-dioxaphosphinane
CID 88890194
4-Ethynyl-2-methoxy-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89442007
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinane
CID 89445926
4-Ethynyl-2-methoxy-6-methyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 89445947
4-Ethynyl-2-methyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 89445968
6-Ethynyl-2-methylsulfanyl-1,2lambda5-oxaphosphinane 2-oxide
CID 89445987
6-Ethynyl-2-methoxy-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89446003
6-Ethynyl-2-methylsulfanyl-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89446031

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 89445969) is 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide is C#CC1CCOP(=O)(SC)O1.
What is the InChIKey of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is HJXMGMCHOHSPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3PS/c1-3-6-4-5-8-10(7,9-6)11-2/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 192.18 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 89445969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).