3-(tert-butylsulfanylamino)-3-fluoropropanoic acid

C7H14FNO2S — CID 145275604

IUPAC3-(tert-butylsulfanylamino)-3-fluoropropanoic acid
SMILESCC(C)(C)SNC(F)CC(=O)O
InChIInChI=1S/C7H14FNO2S/c1-7(2,3)12-9-5(8)4-6(10)11/h5,9H,4H2,1-3H3,(H,10,11)
InChIKeyPAFSBMPZBJRNOS-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.79
Rot. Bonds4

About 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid

3-(tert-butylsulfanylamino)-3-fluoropropanoic acid (PubChem CID 145275604) has the molecular formula C7H14FNO2S and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid.

Molecular Properties

Compound Name3-(tert-butylsulfanylamino)-3-fluoropropanoic acid
PubChem CID145275604
Molecular FormulaC7H14FNO2S
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name3-(tert-butylsulfanylamino)-3-fluoropropanoic acid
SMILESCC(C)(C)SNC(F)CC(=O)O
InChIInChI=1S/C7H14FNO2S/c1-7(2,3)12-9-5(8)4-6(10)11/h5,9H,4H2,1-3H3,(H,10,11)
InChIKeyPAFSBMPZBJRNOS-UHFFFAOYSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid?
The IUPAC name of 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid (CID 145275604) is 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid.
What is the SMILES notation for 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid?
The canonical SMILES for 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid is CC(C)(C)SNC(F)CC(=O)O.
What is the InChIKey of 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid?
The InChIKey is PAFSBMPZBJRNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2S/c1-7(2,3)12-9-5(8)4-6(10)11/h5,9H,4H2,1-3H3,(H,10,11).
What are the key properties of 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid?
3-(tert-butylsulfanylamino)-3-fluoropropanoic acid has a molecular weight of 195.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylamino)-3-fluoropropanoic acid is sourced from PubChem (CID 145275604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).