dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane

C7H9O3PS2 — CID 21423560

IUPACdihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESOP(O)(=S)SCOc1ccccc1
InChIInChI=1S/C7H9O3PS2/c8-11(9,12)13-6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,12)
InChIKeyUBKPIJNLAWHZAA-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.97
Rot. Bonds4

About dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane

dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane (PubChem CID 21423560) has the molecular formula C7H9O3PS2 and a molecular weight of 236.25 g/mol. Its IUPAC name is dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane
PubChem CID21423560
Molecular FormulaC7H9O3PS2
Molecular Weight236.25 g/mol
Exact Mass235.97
IUPAC Namedihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESOP(O)(=S)SCOc1ccccc1
InChIInChI=1S/C7H9O3PS2/c8-11(9,12)13-6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,12)
InChIKeyUBKPIJNLAWHZAA-UHFFFAOYSA-N
XLogP1.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane?
The IUPAC name of dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane (CID 21423560) is dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane is OP(O)(=S)SCOc1ccccc1.
What is the InChIKey of dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane?
The InChIKey is UBKPIJNLAWHZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O3PS2/c8-11(9,12)13-6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,12).
What are the key properties of dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane?
dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane has a molecular weight of 236.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-(phenoxymethylsulfanyl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 21423560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).