4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane

C7H11OPS — CID 89441929

IUPAC4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane
SMILESC#CC1CCP(O)(=S)CC1
InChIInChI=1S/C7H11OPS/c1-2-7-3-5-9(8,10)6-4-7/h1,7H,3-6H2,(H,8,10)
InChIKeyKANRCMLVHPUSRS-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.42
Rot. Bonds

About 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane

4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane (PubChem CID 89441929) has the molecular formula C7H11OPS and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane.

Molecular Properties

Compound Name4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane
PubChem CID89441929
Molecular FormulaC7H11OPS
Molecular Weight174.20 g/mol
Exact Mass174.03
IUPAC Name4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane
SMILESC#CC1CCP(O)(=S)CC1
InChIInChI=1S/C7H11OPS/c1-2-7-3-5-9(8,10)6-4-7/h1,7H,3-6H2,(H,8,10)
InChIKeyKANRCMLVHPUSRS-UHFFFAOYSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-1-hydroxy-1-sulfanylidene-1λ5-phosphinane?
The IUPAC name of 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane (CID 89441929) is 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane.
What is the SMILES notation for 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane?
The canonical SMILES for 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane is C#CC1CCP(O)(=S)CC1.
What is the InChIKey of 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane?
The InChIKey is KANRCMLVHPUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11OPS/c1-2-7-3-5-9(8,10)6-4-7/h1,7H,3-6H2,(H,8,10).
What are the key properties of 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane?
4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane has a molecular weight of 174.20 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane is sourced from PubChem (CID 89441929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).