2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid

C8H15FO2S — CID 87341410

IUPAC2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCCF)C(=O)O
InChIInChI=1S/C8H15FO2S/c1-6(2)7(8(10)11)12-5-3-4-9/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyHWAPMBXQILPNJH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.19
Rot. Bonds6

About 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid

2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid (PubChem CID 87341410) has the molecular formula C8H15FO2S and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid
PubChem CID87341410
Molecular FormulaC8H15FO2S
Molecular Weight194.27 g/mol
Exact Mass194.08
IUPAC Name2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCCF)C(=O)O
InChIInChI=1S/C8H15FO2S/c1-6(2)7(8(10)11)12-5-3-4-9/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyHWAPMBXQILPNJH-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-fluoropropylsulfanyl)-3-methylbutanoic 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 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid (CID 87341410) is 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid is CC(C)C(SCCCF)C(=O)O.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid?
The InChIKey is HWAPMBXQILPNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO2S/c1-6(2)7(8(10)11)12-5-3-4-9/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid?
2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 87341410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).