methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate

C10H12FNO2S — CID 60877672

IUPACmethyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)cc(F)c1
InChIInChI=1S/C10H12FNO2S/c1-14-10(13)2-3-15-9-5-7(11)4-8(12)6-9/h4-6H,2-3,12H2,1H3
InChIKeyLKWADKOYXKGEIT-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate

methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate (PubChem CID 60877672) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
PubChem CID60877672
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Namemethyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)cc(F)c1
InChIInChI=1S/C10H12FNO2S/c1-14-10(13)2-3-15-9-5-7(11)4-8(12)6-9/h4-6H,2-3,12H2,1H3
InChIKeyLKWADKOYXKGEIT-UHFFFAOYSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.06
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-(3-amino-5-fluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate (CID 60877672) is methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate is COC(=O)CCSc1cc(N)cc(F)c1.
What is the InChIKey of methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate?
The InChIKey is LKWADKOYXKGEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-14-10(13)2-3-15-9-5-7(11)4-8(12)6-9/h4-6H,2-3,12H2,1H3.
What are the key properties of methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate?
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate has a molecular weight of 229.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 60877672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).