5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine

C6H10NO2PS — CID 89445806

IUPAC5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine
SMILESC#CC1CSP(=O)(N(C)C)O1
InChIInChI=1S/C6H10NO2PS/c1-4-6-5-11-10(8,9-6)7(2)3/h1,6H,5H2,2-3H3
InChIKeyAUXWIACSQUVGKD-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.42
Rot. Bonds1

About 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine

5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine (PubChem CID 89445806) has the molecular formula C6H10NO2PS and a molecular weight of 191.19 g/mol. Its IUPAC name is 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine.

Molecular Properties

Compound Name5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine
PubChem CID89445806
Molecular FormulaC6H10NO2PS
Molecular Weight191.19 g/mol
Exact Mass191.02
IUPAC Name5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine
SMILESC#CC1CSP(=O)(N(C)C)O1
InChIInChI=1S/C6H10NO2PS/c1-4-6-5-11-10(8,9-6)7(2)3/h1,6H,5H2,2-3H3
InChIKeyAUXWIACSQUVGKD-UHFFFAOYSA-N
XLogP1.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.42
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'}

Analyze 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine?
The IUPAC name of 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine (CID 89445806) is 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine.
What is the SMILES notation for 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine?
The canonical SMILES for 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine is C#CC1CSP(=O)(N(C)C)O1.
What is the InChIKey of 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine?
The InChIKey is AUXWIACSQUVGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO2PS/c1-4-6-5-11-10(8,9-6)7(2)3/h1,6H,5H2,2-3H3.
What are the key properties of 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine?
5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine has a molecular weight of 191.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-oxathiaphospholan-2-amine is sourced from PubChem (CID 89445806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).