methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate

C11H14FNO2S — CID 63331710

IUPACmethyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1c(N)cccc1F
InChIInChI=1S/C11H14FNO2S/c1-15-11(14)5-6-16-7-8-9(12)3-2-4-10(8)13/h2-4H,5-7,13H2,1H3
InChIKeyAWFSGOZRSTYUEU-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.20
Rot. Bonds5

About methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate

methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate (PubChem CID 63331710) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate
PubChem CID63331710
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1c(N)cccc1F
InChIInChI=1S/C11H14FNO2S/c1-15-11(14)5-6-16-7-8-9(12)3-2-4-10(8)13/h2-4H,5-7,13H2,1H3
InChIKeyAWFSGOZRSTYUEU-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
CID 55055690
methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
CID 53256614
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310
N-[(2-amino-6-fluorophenyl)methoxy]propanamide
CID 90192871
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
CID 43617683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate (CID 63331710) is methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate is COC(=O)CCSCc1c(N)cccc1F.
What is the InChIKey of methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate?
The InChIKey is AWFSGOZRSTYUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-15-11(14)5-6-16-7-8-9(12)3-2-4-10(8)13/h2-4H,5-7,13H2,1H3.
What are the key properties of methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate?
methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate has a molecular weight of 243.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 63331710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).