3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid

C7H13FO2S — CID 84657469

IUPAC3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid
SMILESCC(C)(F)CSCCC(=O)O
InChIInChI=1S/C7H13FO2S/c1-7(2,8)5-11-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyHFRRUYYNUWPAOZ-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.94
Rot. Bonds5

About 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid

3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid (PubChem CID 84657469) has the molecular formula C7H13FO2S and a molecular weight of 180.24 g/mol. Its IUPAC name is 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid
PubChem CID84657469
Molecular FormulaC7H13FO2S
Molecular Weight180.24 g/mol
Exact Mass180.06
IUPAC Name3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid
SMILESCC(C)(F)CSCCC(=O)O
InChIInChI=1S/C7H13FO2S/c1-7(2,8)5-11-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyHFRRUYYNUWPAOZ-UHFFFAOYSA-N
XLogP1.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.94
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 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid (CID 84657469) is 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid is CC(C)(F)CSCCC(=O)O.
What is the InChIKey of 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid?
The InChIKey is HFRRUYYNUWPAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2S/c1-7(2,8)5-11-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid?
3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid has a molecular weight of 180.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid is sourced from PubChem (CID 84657469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).