3-(2-methylsulfinylethylamino)benzoic acid

C10H13NO3S — CID 102823367

IUPAC3-(2-methylsulfinylethylamino)benzoic acid
SMILESCS(=O)CCNc1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-15(14)6-5-11-9-4-2-3-8(7-9)10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13)
InChIKeyKTAKCWPTDLIYFE-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.18
Rot. Bonds5

About 3-(2-methylsulfinylethylamino)benzoic acid

3-(2-methylsulfinylethylamino)benzoic acid (PubChem CID 102823367) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(2-methylsulfinylethylamino)benzoic acid.

Molecular Properties

Compound Name3-(2-methylsulfinylethylamino)benzoic acid
PubChem CID102823367
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-(2-methylsulfinylethylamino)benzoic acid
SMILESCS(=O)CCNc1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-15(14)6-5-11-9-4-2-3-8(7-9)10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13)
InChIKeyKTAKCWPTDLIYFE-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylsulfinylbutylamino)benzoic acid
CID 102823395
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342809
1-[4-(2-methylsulfinylethylamino)phenyl]ethanone
CID 114468465
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfinylethylamino)benzoic acid?
The IUPAC name of 3-(2-methylsulfinylethylamino)benzoic acid (CID 102823367) is 3-(2-methylsulfinylethylamino)benzoic acid.
What is the SMILES notation for 3-(2-methylsulfinylethylamino)benzoic acid?
The canonical SMILES for 3-(2-methylsulfinylethylamino)benzoic acid is CS(=O)CCNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methylsulfinylethylamino)benzoic acid?
The InChIKey is KTAKCWPTDLIYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15(14)6-5-11-9-4-2-3-8(7-9)10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-(2-methylsulfinylethylamino)benzoic acid?
3-(2-methylsulfinylethylamino)benzoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfinylethylamino)benzoic acid is sourced from PubChem (CID 102823367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).