(3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid

C9H9F3O2S — CID 139414932

IUPAC(3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H9F3O2S/c1-5-2-3-7(15-5)6(4-8(13)14)9(10,11)12/h2-3,6H,4H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyBZSOHVRBYCYPCE-ZCFIWIBFSA-N
MW238.23 g/mol
LogP3.18
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid

(3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid (PubChem CID 139414932) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid
PubChem CID139414932
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name(3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H9F3O2S/c1-5-2-3-7(15-5)6(4-8(13)14)9(10,11)12/h2-3,6H,4H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyBZSOHVRBYCYPCE-ZCFIWIBFSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid?
The IUPAC name of (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid (CID 139414932) is (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid is Cc1ccc([C@@H](CC(=O)O)C(F)(F)F)s1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid?
The InChIKey is BZSOHVRBYCYPCE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-5-2-3-7(15-5)6(4-8(13)14)9(10,11)12/h2-3,6H,4H2,1H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid?
(3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid has a molecular weight of 238.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-(5-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 139414932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).