2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate

C14H19F2NO2S — CID 139689648

IUPAC2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(N)c(F)cc1F)C(=O)OCC(C)C
InChIInChI=1S/C14H19F2NO2S/c1-4-12(14(18)19-7-8(2)3)20-13-6-11(17)9(15)5-10(13)16/h5-6,8,12H,4,7,17H2,1-3H3
InChIKeyIEGDPUHDHRXVCN-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.62
Rot. Bonds6

About 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate

2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate (PubChem CID 139689648) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
PubChem CID139689648
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(N)c(F)cc1F)C(=O)OCC(C)C
InChIInChI=1S/C14H19F2NO2S/c1-4-12(14(18)19-7-8(2)3)20-13-6-11(17)9(15)5-10(13)16/h5-6,8,12H,4,7,17H2,1-3H3
InChIKeyIEGDPUHDHRXVCN-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 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

Related Compounds

Methyl 3-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
Butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073075
Methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303820
Ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
2-Fluoro-5-(2-methoxycarbonylethylthio)aniline
CID 68513968
3-(4-Amino-3-fluorophenyl)sulfanyloxolan-2-one
CID 79141901
2-Fluoro-5-(2-methoxy-carbonylethylthio)aniline
CID 86641275
Ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate
CID 135248787
Ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate
CID 135248880
Ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate
CID 135248881
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689421
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
The IUPAC name of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate (CID 139689648) is 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
The canonical SMILES for 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate is CCC(Sc1cc(N)c(F)cc1F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
The InChIKey is IEGDPUHDHRXVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-4-12(14(18)19-7-8(2)3)20-13-6-11(17)9(15)5-10(13)16/h5-6,8,12H,4,7,17H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate?
2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate has a molecular weight of 303.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).