4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one

C24H37F3O2S — CID 18319142

IUPAC4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCCCCCCCCCCSCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H37F3O2S/c1-2-3-4-5-6-7-8-9-10-11-19-30-20-18-29-22-15-12-21(13-16-22)14-17-23(28)24(25,26)27/h12-13,15-16H,2-11,14,17-20H2,1H3
InChIKeyMNAULMPWWNLVKK-UHFFFAOYSA-N
MW446.62 g/mol
LogP7.78
Rot. Bonds18

About 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one

4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 18319142) has the molecular formula C24H37F3O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID18319142
Molecular FormulaC24H37F3O2S
Molecular Weight446.62 g/mol
Exact Mass446.25
IUPAC Name4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCCCCCCCCCCSCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H37F3O2S/c1-2-3-4-5-6-7-8-9-10-11-19-30-20-18-29-22-15-12-21(13-16-22)14-17-23(28)24(25,26)27/h12-13,15-16H,2-11,14,17-20H2,1H3
InChIKeyMNAULMPWWNLVKK-UHFFFAOYSA-N
XLogP7.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 57.78
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 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one (CID 18319142) is 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one is CCCCCCCCCCCCSCCOc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is MNAULMPWWNLVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O2S/c1-2-3-4-5-6-7-8-9-10-11-19-30-20-18-29-22-15-12-21(13-16-22)14-17-23(28)24(25,26)27/h12-13,15-16H,2-11,14,17-20H2,1H3.
What are the key properties of 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 446.62 g/mol, XLogP of 7.78, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-dodecylsulfanylethoxy)phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 18319142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).