4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid

C11H17F3O3S2 — CID 23453509

IUPAC4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C(F)(F)F)C1(C(C)O)SCCCS1
InChIInChI=1S/C11H17F3O3S2/c1-6(9(16)17)8(11(12,13)14)10(7(2)15)18-4-3-5-19-10/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyFVZNCRSYKIXMFW-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.83
Rot. Bonds4

About 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid

4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid (PubChem CID 23453509) has the molecular formula C11H17F3O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid
PubChem CID23453509
Molecular FormulaC11H17F3O3S2
Molecular Weight318.38 g/mol
Exact Mass318.06
IUPAC Name4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C(F)(F)F)C1(C(C)O)SCCCS1
InChIInChI=1S/C11H17F3O3S2/c1-6(9(16)17)8(11(12,13)14)10(7(2)15)18-4-3-5-19-10/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyFVZNCRSYKIXMFW-UHFFFAOYSA-N
XLogP2.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-Hydroxyethyl)-1,3-dithian-2-yl]-4,4,4-trifluoro-2-methylbutyric acid methyl ester
CID 54517210
3-[(3R,4S)-3-hydroxythian-4-yl]propanoic acid
CID 96238515
3-[(3S,4S)-3-hydroxythian-4-yl]propanoic acid
CID 96238517
Methyl 3-(3-hydroxythian-4-yl)propanoate
CID 105456712
methyl 3-[(3S,4S)-3-hydroxythian-4-yl]propanoate
CID 105530514
methyl 3-[(3R,4S)-3-hydroxythian-4-yl]propanoate
CID 105530887

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid (CID 23453509) is 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C(F)(F)F)C1(C(C)O)SCCCS1.
What is the InChIKey of 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid?
The InChIKey is FVZNCRSYKIXMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S2/c1-6(9(16)17)8(11(12,13)14)10(7(2)15)18-4-3-5-19-10/h6-8,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid?
4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid has a molecular weight of 318.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid is sourced from PubChem (CID 23453509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).