2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid

C22H25F3O4S2 — CID 11190685

IUPAC2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid
SMILESCSCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H25F3O4S2/c1-15-11-19(9-10-20(15)28-12-21(26)27)31-13-18(29-14-30-2)8-5-16-3-6-17(7-4-16)22(23,24)25/h3-4,6-7,9-11,18H,5,8,12-14H2,1-2H3,(H,26,27)
InChIKeyLWBVIUDQBHYATP-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.91
Rot. Bonds12

About 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid (PubChem CID 11190685) has the molecular formula C22H25F3O4S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid
PubChem CID11190685
Molecular FormulaC22H25F3O4S2
Molecular Weight474.57 g/mol
Exact Mass474.11
IUPAC Name2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid
SMILESCSCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H25F3O4S2/c1-15-11-19(9-10-20(15)28-12-21(26)27)31-13-18(29-14-30-2)8-5-16-3-6-17(7-4-16)22(23,24)25/h3-4,6-7,9-11,18H,5,8,12-14H2,1-2H3,(H,26,27)
InChIKeyLWBVIUDQBHYATP-UHFFFAOYSA-N
XLogP5.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid (CID 11190685) is 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid is CSCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
The InChIKey is LWBVIUDQBHYATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S2/c1-15-11-19(9-10-20(15)28-12-21(26)27)31-13-18(29-14-30-2)8-5-16-3-6-17(7-4-16)22(23,24)25/h3-4,6-7,9-11,18H,5,8,12-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid has a molecular weight of 474.57 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11190685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).