5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide

C7H12NOPS — CID 89445847

IUPAC5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide
SMILESC#CC1CCP(=O)(SC)N1C
InChIInChI=1S/C7H12NOPS/c1-4-7-5-6-10(9,11-3)8(7)2/h1,7H,5-6H2,2-3H3
InChIKeyXMHQXMAYGZLSMI-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.88
Rot. Bonds1

About 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide

5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide (PubChem CID 89445847) has the molecular formula C7H12NOPS and a molecular weight of 189.22 g/mol. Its IUPAC name is 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide.

Molecular Properties

Compound Name5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide
PubChem CID89445847
Molecular FormulaC7H12NOPS
Molecular Weight189.22 g/mol
Exact Mass189.04
IUPAC Name5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide
SMILESC#CC1CCP(=O)(SC)N1C
InChIInChI=1S/C7H12NOPS/c1-4-7-5-6-10(9,11-3)8(7)2/h1,7H,5-6H2,2-3H3
InChIKeyXMHQXMAYGZLSMI-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide?
The IUPAC name of 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide (CID 89445847) is 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide.
What is the SMILES notation for 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide?
The canonical SMILES for 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide is C#CC1CCP(=O)(SC)N1C.
What is the InChIKey of 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide?
The InChIKey is XMHQXMAYGZLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NOPS/c1-4-7-5-6-10(9,11-3)8(7)2/h1,7H,5-6H2,2-3H3.
What are the key properties of 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide?
5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide has a molecular weight of 189.22 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphospholidine 2-oxide is sourced from PubChem (CID 89445847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).