dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol

C9H13O4PS — CID 87149561

IUPACdihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol
SMILESC=CCOP(O)(O)=S.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H7O3PS/c7-6-4-2-1-3-5-6;1-2-3-6-7(4,5)8/h1-5,7H;2H,1,3H2,(H2,4,5,8)
InChIKeyVZIQWVCKUPNNOG-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.79
Rot. Bonds3

About dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol

dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol (PubChem CID 87149561) has the molecular formula C9H13O4PS and a molecular weight of 248.24 g/mol. Its IUPAC name is dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol.

Molecular Properties

Compound Namedihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol
PubChem CID87149561
Molecular FormulaC9H13O4PS
Molecular Weight248.24 g/mol
Exact Mass248.03
IUPAC Namedihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol
SMILESC=CCOP(O)(O)=S.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H7O3PS/c7-6-4-2-1-3-5-6;1-2-3-6-7(4,5)8/h1-5,7H;2H,1,3H2,(H2,4,5,8)
InChIKeyVZIQWVCKUPNNOG-UHFFFAOYSA-N
XLogP1.79
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol?
The IUPAC name of dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol (CID 87149561) is dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol.
What is the SMILES notation for dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol?
The canonical SMILES for dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol is C=CCOP(O)(O)=S.Oc1ccccc1.
What is the InChIKey of dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol?
The InChIKey is VZIQWVCKUPNNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C3H7O3PS/c7-6-4-2-1-3-5-6;1-2-3-6-7(4,5)8/h1-5,7H;2H,1,3H2,(H2,4,5,8).
What are the key properties of dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol?
dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol has a molecular weight of 248.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol is sourced from PubChem (CID 87149561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).