4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid

C12H17NO3S — CID 55229746

IUPAC4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCCCSC
InChIInChI=1S/C12H17NO3S/c1-16-11-5-4-9(12(14)15)8-10(11)13-6-3-7-17-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyBGMVGJLMYBLTPB-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.56
Rot. Bonds7

About 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid

4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid (PubChem CID 55229746) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid
PubChem CID55229746
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCCCSC
InChIInChI=1S/C12H17NO3S/c1-16-11-5-4-9(12(14)15)8-10(11)13-6-3-7-17-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyBGMVGJLMYBLTPB-UHFFFAOYSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
2-methoxy-N-(3-methylsulfanylpropyl)aniline
CID 28612222
N-[4-methoxy-3-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087563
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[2-methoxy-5-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996666
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
CID 17058701
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid (CID 55229746) is 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid is COc1ccc(C(=O)O)cc1NCCCSC.
What is the InChIKey of 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid?
The InChIKey is BGMVGJLMYBLTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-11-5-4-9(12(14)15)8-10(11)13-6-3-7-17-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid?
4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid is sourced from PubChem (CID 55229746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).