[4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane

C12H19O2PS — CID 69302502

IUPAC[4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane
SMILESCCOC(Cc1ccc(SP)cc1)OCC
InChIInChI=1S/C12H19O2PS/c1-3-13-12(14-4-2)9-10-5-7-11(16-15)8-6-10/h5-8,12H,3-4,9,15H2,1-2H3
InChIKeyXNCDOOMHNNUWBB-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.51
Rot. Bonds7

About [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane

[4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane (PubChem CID 69302502) has the molecular formula C12H19O2PS and a molecular weight of 258.32 g/mol. Its IUPAC name is [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane.

Molecular Properties

Compound Name[4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane
PubChem CID69302502
Molecular FormulaC12H19O2PS
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name[4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane
SMILESCCOC(Cc1ccc(SP)cc1)OCC
InChIInChI=1S/C12H19O2PS/c1-3-13-12(14-4-2)9-10-5-7-11(16-15)8-6-10/h5-8,12H,3-4,9,15H2,1-2H3
InChIKeyXNCDOOMHNNUWBB-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
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 [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane?
The IUPAC name of [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane (CID 69302502) is [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane.
What is the SMILES notation for [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane?
The canonical SMILES for [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane is CCOC(Cc1ccc(SP)cc1)OCC.
What is the InChIKey of [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane?
The InChIKey is XNCDOOMHNNUWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2PS/c1-3-13-12(14-4-2)9-10-5-7-11(16-15)8-6-10/h5-8,12H,3-4,9,15H2,1-2H3.
What are the key properties of [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane?
[4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane has a molecular weight of 258.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane is sourced from PubChem (CID 69302502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).