3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid

C18H21NO3S — CID 59143844

IUPAC3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccc(Oc2ccc(C(=O)O)cc2CN(C)C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-9-15(6-8-17(12)23-4)22-16-7-5-13(18(20)21)10-14(16)11-19(2)3/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyOYSGNDHLBXERCJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.27
Rot. Bonds6

About 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid

3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid (PubChem CID 59143844) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
PubChem CID59143844
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccc(Oc2ccc(C(=O)O)cc2CN(C)C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-9-15(6-8-17(12)23-4)22-16-7-5-13(18(20)21)10-14(16)11-19(2)3/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyOYSGNDHLBXERCJ-UHFFFAOYSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
CID 59143832
N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide
CID 59047772
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129633
2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129655
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129653
S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide
CID 90868118
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid (CID 59143844) is 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid is CSc1ccc(Oc2ccc(C(=O)O)cc2CN(C)C)cc1C.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid?
The InChIKey is OYSGNDHLBXERCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-9-15(6-8-17(12)23-4)22-16-7-5-13(18(20)21)10-14(16)11-19(2)3/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid?
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid has a molecular weight of 331.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid is sourced from PubChem (CID 59143844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).