4-ethynyl-2-hydroxythiaphosphinane

C6H9OPS — CID 89442001

IUPAC4-ethynyl-2-hydroxythiaphosphinane
SMILESC#CC1CCSP(O)C1
InChIInChI=1S/C6H9OPS/c1-2-6-3-4-9-8(7)5-6/h1,6-7H,3-5H2
InChIKeyXAWPDKXATIMZJV-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.68
Rot. Bonds

About 4-ethynyl-2-hydroxythiaphosphinane

4-ethynyl-2-hydroxythiaphosphinane (PubChem CID 89442001) has the molecular formula C6H9OPS and a molecular weight of 160.18 g/mol. Its IUPAC name is 4-ethynyl-2-hydroxythiaphosphinane.

Molecular Properties

Compound Name4-ethynyl-2-hydroxythiaphosphinane
PubChem CID89442001
Molecular FormulaC6H9OPS
Molecular Weight160.18 g/mol
Exact Mass160.01
IUPAC Name4-ethynyl-2-hydroxythiaphosphinane
SMILESC#CC1CCSP(O)C1
InChIInChI=1S/C6H9OPS/c1-2-6-3-4-9-8(7)5-6/h1,6-7H,3-5H2
InChIKeyXAWPDKXATIMZJV-UHFFFAOYSA-N
XLogP1.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
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-ethynyl-2-hydroxythiaphosphinane?
The IUPAC name of 4-ethynyl-2-hydroxythiaphosphinane (CID 89442001) is 4-ethynyl-2-hydroxythiaphosphinane.
What is the SMILES notation for 4-ethynyl-2-hydroxythiaphosphinane?
The canonical SMILES for 4-ethynyl-2-hydroxythiaphosphinane is C#CC1CCSP(O)C1.
What is the InChIKey of 4-ethynyl-2-hydroxythiaphosphinane?
The InChIKey is XAWPDKXATIMZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS/c1-2-6-3-4-9-8(7)5-6/h1,6-7H,3-5H2.
What are the key properties of 4-ethynyl-2-hydroxythiaphosphinane?
4-ethynyl-2-hydroxythiaphosphinane has a molecular weight of 160.18 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-hydroxythiaphosphinane is sourced from PubChem (CID 89442001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).