4,4,4-trifluoro-3-pentylsulfanylbutanoic acid

C9H15F3O2S — CID 15311145

IUPAC4,4,4-trifluoro-3-pentylsulfanylbutanoic acid
SMILESCCCCCSC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-2-3-4-5-15-7(6-8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyVFWGBAXJADUCCN-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.32
Rot. Bonds7

About 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid

4,4,4-trifluoro-3-pentylsulfanylbutanoic acid (PubChem CID 15311145) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pentylsulfanylbutanoic acid
PubChem CID15311145
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Name4,4,4-trifluoro-3-pentylsulfanylbutanoic acid
SMILESCCCCCSC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-2-3-4-5-15-7(6-8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyVFWGBAXJADUCCN-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid (CID 15311145) is 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid is CCCCCSC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid?
The InChIKey is VFWGBAXJADUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-2-3-4-5-15-7(6-8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid?
4,4,4-trifluoro-3-pentylsulfanylbutanoic acid has a molecular weight of 244.28 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pentylsulfanylbutanoic acid is sourced from PubChem (CID 15311145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).