4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide

C8H10NOPS — CID 89441986

IUPAC4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide
SMILESC#CC1SP(C)(=O)N(C)C1C#C
InChIInChI=1S/C8H10NOPS/c1-5-7-8(6-2)12-11(4,10)9(7)3/h1-2,7-8H,3-4H3
InChIKeyVDVZEEWZJDODOR-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.49
Rot. Bonds

About 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide

4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide (PubChem CID 89441986) has the molecular formula C8H10NOPS and a molecular weight of 199.21 g/mol. Its IUPAC name is 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide
PubChem CID89441986
Molecular FormulaC8H10NOPS
Molecular Weight199.21 g/mol
Exact Mass199.02
IUPAC Name4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide
SMILESC#CC1SP(C)(=O)N(C)C1C#C
InChIInChI=1S/C8H10NOPS/c1-5-7-8(6-2)12-11(4,10)9(7)3/h1-2,7-8H,3-4H3
InChIKeyVDVZEEWZJDODOR-UHFFFAOYSA-N
XLogP1.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.49
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-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide?
The IUPAC name of 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide (CID 89441986) is 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide.
What is the SMILES notation for 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide?
The canonical SMILES for 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide is C#CC1SP(C)(=O)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide?
The InChIKey is VDVZEEWZJDODOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NOPS/c1-5-7-8(6-2)12-11(4,10)9(7)3/h1-2,7-8H,3-4H3.
What are the key properties of 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide?
4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide has a molecular weight of 199.21 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2,3-dimethyl-1,3,2λ5-thiazaphospholidine 2-oxide is sourced from PubChem (CID 89441986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).