4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide

C7H11O2PS — CID 88890195

IUPAC4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CCOP(=O)(SC)C1
InChIInChI=1S/C7H11O2PS/c1-3-7-4-5-9-10(8,6-7)11-2/h1,7H,4-6H2,2H3
InChIKeyYHZLRRSRTVGPRP-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.21
Rot. Bonds1

About 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide

4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 88890195) has the molecular formula C7H11O2PS and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID88890195
Molecular FormulaC7H11O2PS
Molecular Weight190.20 g/mol
Exact Mass190.02
IUPAC Name4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CCOP(=O)(SC)C1
InChIInChI=1S/C7H11O2PS/c1-3-7-4-5-9-10(8,6-7)11-2/h1,7H,4-6H2,2H3
InChIKeyYHZLRRSRTVGPRP-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide (CID 88890195) is 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1CCOP(=O)(SC)C1.
What is the InChIKey of 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is YHZLRRSRTVGPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2PS/c1-3-7-4-5-9-10(8,6-7)11-2/h1,7H,4-6H2,2H3.
What are the key properties of 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide?
4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 190.20 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfanyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 88890195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).