1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene

C20H23F3O2S — CID 14404548

IUPAC1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
SMILESCCCSc1cc(OCCCOc2cccc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C20H23F3O2S/c1-3-12-26-19-14-18(9-8-15(19)2)25-11-5-10-24-17-7-4-6-16(13-17)20(21,22)23/h4,6-9,13-14H,3,5,10-12H2,1-2H3
InChIKeyVHDOIJFNRPAKHP-UHFFFAOYSA-N
MW384.46 g/mol
LogP6.36
Rot. Bonds9

About 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene

1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene (PubChem CID 14404548) has the molecular formula C20H23F3O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene.

Molecular Properties

Compound Name1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
PubChem CID14404548
Molecular FormulaC20H23F3O2S
Molecular Weight384.46 g/mol
Exact Mass384.14
IUPAC Name1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
SMILESCCCSc1cc(OCCCOc2cccc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C20H23F3O2S/c1-3-12-26-19-14-18(9-8-15(19)2)25-11-5-10-24-17-7-4-6-16(13-17)20(21,22)23/h4,6-9,13-14H,3,5,10-12H2,1-2H3
InChIKeyVHDOIJFNRPAKHP-UHFFFAOYSA-N
XLogP6.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene?
The IUPAC name of 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene (CID 14404548) is 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene.
What is the SMILES notation for 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene?
The canonical SMILES for 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene is CCCSc1cc(OCCCOc2cccc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene?
The InChIKey is VHDOIJFNRPAKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2S/c1-3-12-26-19-14-18(9-8-15(19)2)25-11-5-10-24-17-7-4-6-16(13-17)20(21,22)23/h4,6-9,13-14H,3,5,10-12H2,1-2H3.
What are the key properties of 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene?
1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene has a molecular weight of 384.46 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene is sourced from PubChem (CID 14404548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).