2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid

C18H17F3O3S — CID 22504725

IUPAC2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(C(F)(F)F)cc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H17F3O3S/c1-11-7-15(8-12(2)17(11)24-9-16(22)23)25-10-13-3-5-14(6-4-13)18(19,20)21/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyIHPNUBVJKBTVQH-UHFFFAOYSA-N
MW370.39 g/mol
LogP5.08
Rot. Bonds6

About 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid

2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 22504725) has the molecular formula C18H17F3O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID22504725
Molecular FormulaC18H17F3O3S
Molecular Weight370.39 g/mol
Exact Mass370.09
IUPAC Name2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(C(F)(F)F)cc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H17F3O3S/c1-11-7-15(8-12(2)17(11)24-9-16(22)23)25-10-13-3-5-14(6-4-13)18(19,20)21/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyIHPNUBVJKBTVQH-UHFFFAOYSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid (CID 22504725) is 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2ccc(C(F)(F)F)cc2)cc(C)c1OCC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is IHPNUBVJKBTVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3S/c1-11-7-15(8-12(2)17(11)24-9-16(22)23)25-10-13-3-5-14(6-4-13)18(19,20)21/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 370.39 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22504725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).