2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane

C19H22OS — CID 164898626

IUPAC2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane
SMILESCCCC1(C)OC1(CSc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22OS/c1-3-14-18(2)19(20-18,16-10-6-4-7-11-16)15-21-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3
InChIKeyLLXJANJHCNPZAM-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.26
Rot. Bonds6

About 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane

2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane (PubChem CID 164898626) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane.

Molecular Properties

Compound Name2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane
PubChem CID164898626
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane
SMILESCCCC1(C)OC1(CSc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22OS/c1-3-14-18(2)19(20-18,16-10-6-4-7-11-16)15-21-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3
InChIKeyLLXJANJHCNPZAM-UHFFFAOYSA-N
XLogP5.26
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane?
The IUPAC name of 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane (CID 164898626) is 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane.
What is the SMILES notation for 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane?
The canonical SMILES for 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane is CCCC1(C)OC1(CSc1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane?
The InChIKey is LLXJANJHCNPZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-3-14-18(2)19(20-18,16-10-6-4-7-11-16)15-21-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3.
What are the key properties of 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane?
2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane has a molecular weight of 298.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane is sourced from PubChem (CID 164898626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).