4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid

C10H15F5O2S — CID 87341333

IUPAC4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F5O2S/c1-6(2)5-7(8(16)17)18-4-3-9(11,12)10(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyKPQQQFBTURBIKA-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.81
Rot. Bonds7

About 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid

4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid (PubChem CID 87341333) has the molecular formula C10H15F5O2S and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid
PubChem CID87341333
Molecular FormulaC10H15F5O2S
Molecular Weight294.29 g/mol
Exact Mass294.07
IUPAC Name4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F5O2S/c1-6(2)5-7(8(16)17)18-4-3-9(11,12)10(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyKPQQQFBTURBIKA-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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'}

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Related Compounds

2-(Acetylsulfanyl)-4-methylpentanoic acid
CID 14505483
4-Methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
CID 87339691
2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
2-(4,4,5,6,6-Pentafluorohexylsulfanyl)butanoic acid
CID 87339778
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
Methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87339841
2-(5,5,6,6,7,7,7-Heptafluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339849
3-Methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87339871
2-(4,4-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339888
2-(4,4,5,5,6,6,6-Heptafluorohexylsulfanyl)pentanoic acid
CID 87339898
2-(6,6-Difluorohexylsulfanyl)pentanoic acid
CID 87339904

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid (CID 87341333) is 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid is CC(C)CC(SCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid?
The InChIKey is KPQQQFBTURBIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2S/c1-6(2)5-7(8(16)17)18-4-3-9(11,12)10(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid?
4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid is sourced from PubChem (CID 87341333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).