methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate

C10H11F2NO2S — CID 139690013

IUPACmethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N)c(F)cc1F
InChIInChI=1S/C10H11F2NO2S/c1-5(10(14)15-2)16-9-4-8(13)6(11)3-7(9)12/h3-5H,13H2,1-2H3
InChIKeyVQXINHZAXHXEKZ-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.20
Rot. Bonds3

About methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate

methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate (PubChem CID 139690013) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
PubChem CID139690013
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Namemethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N)c(F)cc1F
InChIInChI=1S/C10H11F2NO2S/c1-5(10(14)15-2)16-9-4-8(13)6(11)3-7(9)12/h3-5H,13H2,1-2H3
InChIKeyVQXINHZAXHXEKZ-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.20
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 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689803
2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
CID 22073030
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
CID 82841524
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate (CID 139690013) is methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate is COC(=O)C(C)Sc1cc(N)c(F)cc1F.
What is the InChIKey of methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is VQXINHZAXHXEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c1-5(10(14)15-2)16-9-4-8(13)6(11)3-7(9)12/h3-5H,13H2,1-2H3.
What are the key properties of methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate?
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 247.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139690013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).