methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate

C11H14FNO2S — CID 61317626

IUPACmethyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc(N)cc1F
InChIInChI=1S/C11H14FNO2S/c1-7(5-11(14)15-2)16-10-4-3-8(13)6-9(10)12/h3-4,6-7H,5,13H2,1-2H3
InChIKeyGGDGVJAHYHXDND-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.45
Rot. Bonds4

About methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate

methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate (PubChem CID 61317626) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate
PubChem CID61317626
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc(N)cc1F
InChIInChI=1S/C11H14FNO2S/c1-7(5-11(14)15-2)16-10-4-3-8(13)6-9(10)12/h3-4,6-7H,5,13H2,1-2H3
InChIKeyGGDGVJAHYHXDND-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate?
The IUPAC name of methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate (CID 61317626) is methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate is COC(=O)CC(C)Sc1ccc(N)cc1F.
What is the InChIKey of methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate?
The InChIKey is GGDGVJAHYHXDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-7(5-11(14)15-2)16-10-4-3-8(13)6-9(10)12/h3-4,6-7H,5,13H2,1-2H3.
What are the key properties of methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate?
methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate has a molecular weight of 243.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 61317626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).