2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid

C20H21F3O2S — CID 58150524

IUPAC2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(SC(C)C)c1
InChIInChI=1S/C20H21F3O2S/c1-4-16(19(24)25)14-7-10-17(18(11-14)26-12(2)3)13-5-8-15(9-6-13)20(21,22)23/h5-12,16H,4H2,1-3H3,(H,24,25)
InChIKeyZAZAHMGRTWIWBG-UHFFFAOYSA-N
MW382.45 g/mol
LogP6.45
Rot. Bonds6

About 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid

2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid (PubChem CID 58150524) has the molecular formula C20H21F3O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
PubChem CID58150524
Molecular FormulaC20H21F3O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(SC(C)C)c1
InChIInChI=1S/C20H21F3O2S/c1-4-16(19(24)25)14-7-10-17(18(11-14)26-12(2)3)13-5-8-15(9-6-13)20(21,22)23/h5-12,16H,4H2,1-3H3,(H,24,25)
InChIKeyZAZAHMGRTWIWBG-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The IUPAC name of 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid (CID 58150524) is 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(SC(C)C)c1.
What is the InChIKey of 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The InChIKey is ZAZAHMGRTWIWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2S/c1-4-16(19(24)25)14-7-10-17(18(11-14)26-12(2)3)13-5-8-15(9-6-13)20(21,22)23/h5-12,16H,4H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid has a molecular weight of 382.45 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 58150524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).