(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid

C4H5F3O2S — CID 11435220

IUPAC(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
SMILESO=C(O)[C@H](S)CC(F)(F)F
InChIInChI=1S/C4H5F3O2S/c5-4(6,7)1-2(10)3(8)9/h2,10H,1H2,(H,8,9)/t2-/m1/s1
InChIKeyLZMRDPVKOKJNME-UWTATZPHSA-N
MW174.14 g/mol
LogP1.32
Rot. Bonds2

About (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid

(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid (PubChem CID 11435220) has the molecular formula C4H5F3O2S and a molecular weight of 174.14 g/mol. Its IUPAC name is (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
PubChem CID11435220
Molecular FormulaC4H5F3O2S
Molecular Weight174.14 g/mol
Exact Mass174.00
IUPAC Name(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
SMILESO=C(O)[C@H](S)CC(F)(F)F
InChIInChI=1S/C4H5F3O2S/c5-4(6,7)1-2(10)3(8)9/h2,10H,1H2,(H,8,9)/t2-/m1/s1
InChIKeyLZMRDPVKOKJNME-UWTATZPHSA-N
XLogP1.32
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid?
The IUPAC name of (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid (CID 11435220) is (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid?
The canonical SMILES for (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid is O=C(O)[C@H](S)CC(F)(F)F.
What is the InChIKey of (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid?
The InChIKey is LZMRDPVKOKJNME-UWTATZPHSA-N. The full InChI is InChI=1S/C4H5F3O2S/c5-4(6,7)1-2(10)3(8)9/h2,10H,1H2,(H,8,9)/t2-/m1/s1.
What are the key properties of (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid?
(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid has a molecular weight of 174.14 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid is sourced from PubChem (CID 11435220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).