methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate

C10H12FNO2S — CID 79141965

IUPACmethyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)c(F)c1
InChIInChI=1S/C10H12FNO2S/c1-14-10(13)4-5-15-7-2-3-9(12)8(11)6-7/h2-3,6H,4-5,12H2,1H3
InChIKeyQTYNRELCCZBCFF-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate

methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate (PubChem CID 79141965) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
PubChem CID79141965
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Namemethyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)c(F)c1
InChIInChI=1S/C10H12FNO2S/c1-14-10(13)4-5-15-7-2-3-9(12)8(11)6-7/h2-3,6H,4-5,12H2,1H3
InChIKeyQTYNRELCCZBCFF-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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Related Compounds

methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
CID 81091420
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
CID 53256614
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate (CID 79141965) is methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(N)c(F)c1.
What is the InChIKey of methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate?
The InChIKey is QTYNRELCCZBCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-14-10(13)4-5-15-7-2-3-9(12)8(11)6-7/h2-3,6H,4-5,12H2,1H3.
What are the key properties of methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate?
methyl 3-(4-amino-3-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-(4-amino-3-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 79141965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).