3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid

C9H15F3O2S — CID 87341728

IUPAC3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2S/c1-8(2,3)6(7(13)14)15-5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyFIFPGXNKLSNYDB-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.17
Rot. Bonds4

About 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid

3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid (PubChem CID 87341728) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid
PubChem CID87341728
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Name3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2S/c1-8(2,3)6(7(13)14)15-5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyFIFPGXNKLSNYDB-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid (CID 87341728) is 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid is CC(C)(C)C(SCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The InChIKey is FIFPGXNKLSNYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-8(2,3)6(7(13)14)15-5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid has a molecular weight of 244.28 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid is sourced from PubChem (CID 87341728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).