3-acetylsulfanyl-4,4,4-trifluorobutanoic acid

C6H7F3O3S — CID 15311142

IUPAC3-acetylsulfanyl-4,4,4-trifluorobutanoic acid
SMILESCC(=O)SC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-3(10)13-4(2-5(11)12)6(7,8)9/h4H,2H2,1H3,(H,11,12)
InChIKeyOBNBPUNJHIIEDO-UHFFFAOYSA-N
MW216.18 g/mol
LogP1.67
Rot. Bonds3

About 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid

3-acetylsulfanyl-4,4,4-trifluorobutanoic acid (PubChem CID 15311142) has the molecular formula C6H7F3O3S and a molecular weight of 216.18 g/mol. Its IUPAC name is 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-acetylsulfanyl-4,4,4-trifluorobutanoic acid
PubChem CID15311142
Molecular FormulaC6H7F3O3S
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Name3-acetylsulfanyl-4,4,4-trifluorobutanoic acid
SMILESCC(=O)SC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-3(10)13-4(2-5(11)12)6(7,8)9/h4H,2H2,1H3,(H,11,12)
InChIKeyOBNBPUNJHIIEDO-UHFFFAOYSA-N
XLogP1.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid (CID 15311142) is 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid is CC(=O)SC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid?
The InChIKey is OBNBPUNJHIIEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S/c1-3(10)13-4(2-5(11)12)6(7,8)9/h4H,2H2,1H3,(H,11,12).
What are the key properties of 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid?
3-acetylsulfanyl-4,4,4-trifluorobutanoic acid has a molecular weight of 216.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanyl-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 15311142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).