2,2-diethoxyethyl(phenylsulfanyl)phosphane

C12H19O2PS — CID 154117287

IUPAC2,2-diethoxyethyl(phenylsulfanyl)phosphane
SMILESCCOC(CPSc1ccccc1)OCC
InChIInChI=1S/C12H19O2PS/c1-3-13-12(14-4-2)10-15-16-11-8-6-5-7-9-11/h5-9,12,15H,3-4,10H2,1-2H3
InChIKeyKGWNZFVBBWCYPC-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.77
Rot. Bonds8

About 2,2-diethoxyethyl(phenylsulfanyl)phosphane

2,2-diethoxyethyl(phenylsulfanyl)phosphane (PubChem CID 154117287) has the molecular formula C12H19O2PS and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2-diethoxyethyl(phenylsulfanyl)phosphane.

Molecular Properties

Compound Name2,2-diethoxyethyl(phenylsulfanyl)phosphane
PubChem CID154117287
Molecular FormulaC12H19O2PS
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name2,2-diethoxyethyl(phenylsulfanyl)phosphane
SMILESCCOC(CPSc1ccccc1)OCC
InChIInChI=1S/C12H19O2PS/c1-3-13-12(14-4-2)10-15-16-11-8-6-5-7-9-11/h5-9,12,15H,3-4,10H2,1-2H3
InChIKeyKGWNZFVBBWCYPC-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.77
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 2,2-diethoxyethyl(phenylsulfanyl)phosphane?
The IUPAC name of 2,2-diethoxyethyl(phenylsulfanyl)phosphane (CID 154117287) is 2,2-diethoxyethyl(phenylsulfanyl)phosphane.
What is the SMILES notation for 2,2-diethoxyethyl(phenylsulfanyl)phosphane?
The canonical SMILES for 2,2-diethoxyethyl(phenylsulfanyl)phosphane is CCOC(CPSc1ccccc1)OCC.
What is the InChIKey of 2,2-diethoxyethyl(phenylsulfanyl)phosphane?
The InChIKey is KGWNZFVBBWCYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2PS/c1-3-13-12(14-4-2)10-15-16-11-8-6-5-7-9-11/h5-9,12,15H,3-4,10H2,1-2H3.
What are the key properties of 2,2-diethoxyethyl(phenylsulfanyl)phosphane?
2,2-diethoxyethyl(phenylsulfanyl)phosphane has a molecular weight of 258.32 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl(phenylsulfanyl)phosphane is sourced from PubChem (CID 154117287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).