3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid

C10H17F3O2S — CID 87340974

IUPAC3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O2S/c1-9(2,3)7(8(14)15)16-6-4-5-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyNAFLNXFKMCKFGG-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.56
Rot. Bonds5

About 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid

3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid (PubChem CID 87340974) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid
PubChem CID87340974
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Name3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O2S/c1-9(2,3)7(8(14)15)16-6-4-5-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyNAFLNXFKMCKFGG-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trifluoro-3-pentylsulfanylbutanoic acid
CID 15311145
3-(3,3,3-Trifluoropropylsulfanyl)butanoic acid
CID 66136270
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
3-Methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87339871
2-(5,5-Difluoropentylsulfanyl)-3-methylbutanoic acid
CID 87339908
3-Methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
CID 87339926
3-Methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
CID 87339989
2-(3-Fluoropropylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340027
2-(5-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340061
3,3-Dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid
CID 87340118
2-(5-Fluoropentylsulfanyl)-3-methylbutanoic acid
CID 87340121
2-(5,5-Difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid (CID 87340974) is 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid is CC(C)(C)C(SCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
The InChIKey is NAFLNXFKMCKFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-9(2,3)7(8(14)15)16-6-4-5-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid has a molecular weight of 258.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid is sourced from PubChem (CID 87340974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).