(2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

C18H17F3O3S — CID 12044747

IUPAC(2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCc1ccccc1SCC[C@H](Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H17F3O3S/c1-12-4-2-3-5-16(12)25-11-10-15(17(22)23)24-14-8-6-13(7-9-14)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyYDTVNTDYQGJBOX-HNNXBMFYSA-N
MW370.39 g/mol
LogP5.03
Rot. Bonds7

About (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

(2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 12044747) has the molecular formula C18H17F3O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID12044747
Molecular FormulaC18H17F3O3S
Molecular Weight370.39 g/mol
Exact Mass370.09
IUPAC Name(2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCc1ccccc1SCC[C@H](Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H17F3O3S/c1-12-4-2-3-5-16(12)25-11-10-15(17(22)23)24-14-8-6-13(7-9-14)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyYDTVNTDYQGJBOX-HNNXBMFYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (CID 12044747) is (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is Cc1ccccc1SCC[C@H](Oc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is YDTVNTDYQGJBOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F3O3S/c1-12-4-2-3-5-16(12)25-11-10-15(17(22)23)24-14-8-6-13(7-9-14)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
(2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 370.39 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 12044747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).