ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate

C11H13F2NO2S — CID 135248787

IUPACethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1c(F)ccc(N)c1F
InChIInChI=1S/C11H13F2NO2S/c1-2-16-9(15)5-6-17-11-7(12)3-4-8(14)10(11)13/h3-4H,2,5-6,14H2,1H3
InChIKeyPTYVWGQXSHYVCJ-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.59
Rot. Bonds5

About ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate

ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate (PubChem CID 135248787) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate
PubChem CID135248787
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Nameethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1c(F)ccc(N)c1F
InChIInChI=1S/C11H13F2NO2S/c1-2-16-9(15)5-6-17-11-7(12)3-4-8(14)10(11)13/h3-4H,2,5-6,14H2,1H3
InChIKeyPTYVWGQXSHYVCJ-UHFFFAOYSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.59
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

2-(3-Aminophenyl)sulfonylethyl acetate
CID 18349459
Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
Methyl 3-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 15136932
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073057
Propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073159
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
3-(3-Amino-4-fluorophenyl)sulfanyl-2-methoxypropanal
CID 87480710

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate (CID 135248787) is ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate is CCOC(=O)CCSc1c(F)ccc(N)c1F.
What is the InChIKey of ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate?
The InChIKey is PTYVWGQXSHYVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-2-16-9(15)5-6-17-11-7(12)3-4-8(14)10(11)13/h3-4H,2,5-6,14H2,1H3.
What are the key properties of ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate?
ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate has a molecular weight of 261.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 135248787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).