propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

C14H19F2NO2S — CID 139689781

IUPACpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCCOC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C14H19F2NO2S/c1-4-5-19-14(18)13(8(2)3)20-12-7-11(17)9(15)6-10(12)16/h6-8,13H,4-5,17H2,1-3H3
InChIKeyNHSKNEBZRPYTSB-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.62
Rot. Bonds6

About propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689781) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689781
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Namepropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCCOC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C14H19F2NO2S/c1-4-5-19-14(18)13(8(2)3)20-12-7-11(17)9(15)6-10(12)16/h6-8,13H,4-5,17H2,1-3H3
InChIKeyNHSKNEBZRPYTSB-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'}

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Related Compounds

Methyl 3-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
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
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
Propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689427
Butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689450
Butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689453

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (CID 139689781) is propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is CCCOC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C.
What is the InChIKey of propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is NHSKNEBZRPYTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-4-5-19-14(18)13(8(2)3)20-12-7-11(17)9(15)6-10(12)16/h6-8,13H,4-5,17H2,1-3H3.
What are the key properties of propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate 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 propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).