tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate

C14H19F2NO2S — CID 139689457

IUPACtert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19F2NO2S/c1-5-11(13(18)19-14(2,3)4)20-12-7-10(17)8(15)6-9(12)16/h6-7,11H,5,17H2,1-4H3
InChIKeyJSVKFJCQTZMJAI-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate

tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate (PubChem CID 139689457) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
PubChem CID139689457
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19F2NO2S/c1-5-11(13(18)19-14(2,3)4)20-12-7-10(17)8(15)6-9(12)16/h6-7,11H,5,17H2,1-4H3
InChIKeyJSVKFJCQTZMJAI-UHFFFAOYSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate 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 tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
The IUPAC name of tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate (CID 139689457) is tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate is CCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
The InChIKey is JSVKFJCQTZMJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-5-11(13(18)19-14(2,3)4)20-12-7-10(17)8(15)6-9(12)16/h6-7,11H,5,17H2,1-4H3.
What are the key properties of tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate has a molecular weight of 303.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).