methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate

C12H16FNO2S — CID 43684393

IUPACmethyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NCCCSC)c1
InChIInChI=1S/C12H16FNO2S/c1-16-12(15)9-4-5-10(13)11(8-9)14-6-3-7-17-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyRAXHBYDUVQFYOB-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.78
Rot. Bonds6

About methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate

methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate (PubChem CID 43684393) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
PubChem CID43684393
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Namemethyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NCCCSC)c1
InChIInChI=1S/C12H16FNO2S/c1-16-12(15)9-4-5-10(13)11(8-9)14-6-3-7-17-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyRAXHBYDUVQFYOB-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103088164
methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 86930911
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate
CID 118063651
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate
CID 118069999
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
CID 169223575

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate?
The IUPAC name of methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate (CID 43684393) is methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate is COC(=O)c1ccc(F)c(NCCCSC)c1.
What is the InChIKey of methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate?
The InChIKey is RAXHBYDUVQFYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-16-12(15)9-4-5-10(13)11(8-9)14-6-3-7-17-2/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate?
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate has a molecular weight of 257.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate is sourced from PubChem (CID 43684393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).