3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene

C6H5O3PS — CID 88652561

IUPAC3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene
SMILESOP1(=S)Oc2ccc(cc2)O1
InChIInChI=1S/C6H5O3PS/c7-10(11)8-5-1-2-6(9-10)4-3-5/h1-4H,(H,7,11)
InChIKeyVXASFOQWRDKPOH-UHFFFAOYSA-N
MW188.14 g/mol
LogP1.67
Rot. Bonds

About 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene

3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene (PubChem CID 88652561) has the molecular formula C6H5O3PS and a molecular weight of 188.14 g/mol. Its IUPAC name is 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene.

Molecular Properties

Compound Name3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene
PubChem CID88652561
Molecular FormulaC6H5O3PS
Molecular Weight188.14 g/mol
Exact Mass187.97
IUPAC Name3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene
SMILESOP1(=S)Oc2ccc(cc2)O1
InChIInChI=1S/C6H5O3PS/c7-10(11)8-5-1-2-6(9-10)4-3-5/h1-4H,(H,7,11)
InChIKeyVXASFOQWRDKPOH-UHFFFAOYSA-N
XLogP1.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene 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 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene?
The IUPAC name of 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene (CID 88652561) is 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene.
What is the SMILES notation for 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene?
The canonical SMILES for 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene is OP1(=S)Oc2ccc(cc2)O1.
What is the InChIKey of 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene?
The InChIKey is VXASFOQWRDKPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O3PS/c7-10(11)8-5-1-2-6(9-10)4-3-5/h1-4H,(H,7,11).
What are the key properties of 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene?
3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene has a molecular weight of 188.14 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-sulfanylidene-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nona-1(7),5,8-triene is sourced from PubChem (CID 88652561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).