2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid

C12H13F3O3S — CID 105353071

IUPAC2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O3S/c1-2-10(11(16)17)19-7-8-3-5-9(6-4-8)18-12(13,14)15/h3-6,10H,2,7H2,1H3,(H,16,17)
InChIKeyILCKJUSRTBPFOY-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.68
Rot. Bonds6

About 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid

2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid (PubChem CID 105353071) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid
PubChem CID105353071
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O3S/c1-2-10(11(16)17)19-7-8-3-5-9(6-4-8)18-12(13,14)15/h3-6,10H,2,7H2,1H3,(H,16,17)
InChIKeyILCKJUSRTBPFOY-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
CID 134162198
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid (CID 105353071) is 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid is CCC(SCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
The InChIKey is ILCKJUSRTBPFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-2-10(11(16)17)19-7-8-3-5-9(6-4-8)18-12(13,14)15/h3-6,10H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).