3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane

C19H23O2PS — CID 134929694

IUPAC3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane
SMILESCC(SCC1OC1(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23O2PS/c1-15(23-14-18-19(2,3)21-18)22(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3
InChIKeyFOOCTMZHYXMKHF-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.26
Rot. Bonds6

About 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane

3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane (PubChem CID 134929694) has the molecular formula C19H23O2PS and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane
PubChem CID134929694
Molecular FormulaC19H23O2PS
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane
SMILESCC(SCC1OC1(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23O2PS/c1-15(23-14-18-19(2,3)21-18)22(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3
InChIKeyFOOCTMZHYXMKHF-UHFFFAOYSA-N
XLogP4.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane (CID 134929694) is 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane is CC(SCC1OC1(C)C)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane?
The InChIKey is FOOCTMZHYXMKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O2PS/c1-15(23-14-18-19(2,3)21-18)22(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3.
What are the key properties of 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane?
3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane has a molecular weight of 346.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-diphenylphosphorylethylsulfanylmethyl)-2,2-dimethyloxirane is sourced from PubChem (CID 134929694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).