2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid

C12H23FO2S — CID 87341375

IUPAC2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)CCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23FO2S/c1-5-9(13)7-6-8-16-10(11(14)15)12(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyGGQIIWNCMALXEP-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds7

About 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid

2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87341375) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87341375
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Name2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)CCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23FO2S/c1-5-9(13)7-6-8-16-10(11(14)15)12(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyGGQIIWNCMALXEP-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic 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-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid (CID 87341375) is 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid is CCC(F)CCCSC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is GGQIIWNCMALXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-5-9(13)7-6-8-16-10(11(14)15)12(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 250.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorohexylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87341375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).