3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid

C12H17NO3S — CID 107112413

IUPAC3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NCCCS(C)=O
InChIInChI=1S/C12H17NO3S/c1-9-5-3-6-10(12(14)15)11(9)13-7-4-8-17(2)16/h3,5-6,13H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyMGIUJCIFHCJEDV-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.87
Rot. Bonds6

About 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid

3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid (PubChem CID 107112413) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
PubChem CID107112413
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NCCCS(C)=O
InChIInChI=1S/C12H17NO3S/c1-9-5-3-6-10(12(14)15)11(9)13-7-4-8-17(2)16/h3,5-6,13H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyMGIUJCIFHCJEDV-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
CID 18803680
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 107112453
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid (CID 107112413) is 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid is Cc1cccc(C(=O)O)c1NCCCS(C)=O.
What is the InChIKey of 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid?
The InChIKey is MGIUJCIFHCJEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-5-3-6-10(12(14)15)11(9)13-7-4-8-17(2)16/h3,5-6,13H,4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid?
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid is sourced from PubChem (CID 107112413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).