2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid

C21H23F3O4S2 — CID 11213332

IUPAC2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
SMILESCC[C@H](COc1ccc(OC(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O4S2/c1-3-15(11-27-16-4-6-17(7-5-16)28-21(22,23)24)12-29-18-8-9-19(14(2)10-18)30-13-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyLQVHUYPVFFYRCC-OAHLLOKOSA-N
MW460.54 g/mol
LogP6.27
Rot. Bonds11

About 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid (PubChem CID 11213332) has the molecular formula C21H23F3O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
PubChem CID11213332
Molecular FormulaC21H23F3O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
SMILESCC[C@H](COc1ccc(OC(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O4S2/c1-3-15(11-27-16-4-6-17(7-5-16)28-21(22,23)24)12-29-18-8-9-19(14(2)10-18)30-13-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyLQVHUYPVFFYRCC-OAHLLOKOSA-N
XLogP6.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid (CID 11213332) is 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid is CC[C@H](COc1ccc(OC(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid?
The InChIKey is LQVHUYPVFFYRCC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F3O4S2/c1-3-15(11-27-16-4-6-17(7-5-16)28-21(22,23)24)12-29-18-8-9-19(14(2)10-18)30-13-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid?
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid has a molecular weight of 460.54 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid is sourced from PubChem (CID 11213332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).