4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine

C9H13N2OPS — CID 89446510

IUPAC4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine
SMILESC#CC1SP(=O)(N(C)C)N(C)C1C#C
InChIInChI=1S/C9H13N2OPS/c1-6-8-9(7-2)14-13(12,10(3)4)11(8)5/h1-2,8-9H,3-5H3
InChIKeyICCIHGCXFWLWDK-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.34
Rot. Bonds1

About 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine

4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine (PubChem CID 89446510) has the molecular formula C9H13N2OPS and a molecular weight of 228.26 g/mol. Its IUPAC name is 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine.

Molecular Properties

Compound Name4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine
PubChem CID89446510
Molecular FormulaC9H13N2OPS
Molecular Weight228.26 g/mol
Exact Mass228.05
IUPAC Name4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine
SMILESC#CC1SP(=O)(N(C)C)N(C)C1C#C
InChIInChI=1S/C9H13N2OPS/c1-6-8-9(7-2)14-13(12,10(3)4)11(8)5/h1-2,8-9H,3-5H3
InChIKeyICCIHGCXFWLWDK-UHFFFAOYSA-N
XLogP1.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.34
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 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine?
The IUPAC name of 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine (CID 89446510) is 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine.
What is the SMILES notation for 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine?
The canonical SMILES for 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine is C#CC1SP(=O)(N(C)C)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine?
The InChIKey is ICCIHGCXFWLWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2OPS/c1-6-8-9(7-2)14-13(12,10(3)4)11(8)5/h1-2,8-9H,3-5H3.
What are the key properties of 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine?
4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine has a molecular weight of 228.26 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2λ5-thiazaphospholidin-2-amine is sourced from PubChem (CID 89446510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).