4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid

C13H23F3O2S — CID 87340056

IUPAC4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H23F3O2S/c1-10(2)9-11(12(17)18)19-8-6-4-3-5-7-13(14,15)16/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyIHWIGYPKWGIRPP-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.73
Rot. Bonds10

About 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid

4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid (PubChem CID 87340056) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid
PubChem CID87340056
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H23F3O2S/c1-10(2)9-11(12(17)18)19-8-6-4-3-5-7-13(14,15)16/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyIHWIGYPKWGIRPP-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid (CID 87340056) is 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid is CC(C)CC(SCCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid?
The InChIKey is IHWIGYPKWGIRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-10(2)9-11(12(17)18)19-8-6-4-3-5-7-13(14,15)16/h10-11H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid?
4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid has a molecular weight of 300.39 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid is sourced from PubChem (CID 87340056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).