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

C10H15F5O2S — CID 87341212

IUPAC3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F5O2S/c1-8(2,3)6(7(16)17)18-5-4-9(11,12)10(13,14)15/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyVXOCHIOSJFCHDG-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.81
Rot. Bonds5

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

3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid (PubChem CID 87341212) has the molecular formula C10H15F5O2S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid
PubChem CID87341212
Molecular FormulaC10H15F5O2S
Molecular Weight294.29 g/mol
Exact Mass294.07
IUPAC Name3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F5O2S/c1-8(2,3)6(7(16)17)18-5-4-9(11,12)10(13,14)15/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyVXOCHIOSJFCHDG-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,4-Trifluoro-3-pentylsulfanylbutanoic acid
CID 15311145
3-(3,3,3-Trifluoropropylsulfanyl)butanoic acid
CID 66136270
2-(4,4,5,6,6-Pentafluorohexylsulfanyl)butanoic acid
CID 87339778
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
3-Methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid
CID 87340037
2-(5-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340061
3,3-Dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid
CID 87340118
2-(5,5-Difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid (CID 87341212) is 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid is CC(C)(C)C(SCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid?
The InChIKey is VXOCHIOSJFCHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2S/c1-8(2,3)6(7(16)17)18-5-4-9(11,12)10(13,14)15/h6H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid?
3,3-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.81, 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-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid is sourced from PubChem (CID 87341212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).