4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide

C6H7OPS — CID 88890306

IUPAC4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide
SMILESC#CC1=CP(C)(=O)SC1
InChIInChI=1S/C6H7OPS/c1-3-6-4-8(2,7)9-5-6/h1,4H,5H2,2H3
InChIKeyKOMZZJRWMROMKO-UHFFFAOYSA-N
MW158.16 g/mol
LogP2.16
Rot. Bonds

About 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide

4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide (PubChem CID 88890306) has the molecular formula C6H7OPS and a molecular weight of 158.16 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide
PubChem CID88890306
Molecular FormulaC6H7OPS
Molecular Weight158.16 g/mol
Exact Mass158.00
IUPAC Name4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide
SMILESC#CC1=CP(C)(=O)SC1
InChIInChI=1S/C6H7OPS/c1-3-6-4-8(2,7)9-5-6/h1,4H,5H2,2H3
InChIKeyKOMZZJRWMROMKO-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 52.16
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'}

Analyze 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide 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 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide?
The IUPAC name of 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide (CID 88890306) is 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide is C#CC1=CP(C)(=O)SC1.
What is the InChIKey of 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide?
The InChIKey is KOMZZJRWMROMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7OPS/c1-3-6-4-8(2,7)9-5-6/h1,4H,5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide?
4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide has a molecular weight of 158.16 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-5H-1,2λ5-thiaphosphole 2-oxide is sourced from PubChem (CID 88890306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).