ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid

C12H19NO3S — CID 166075270

IUPACethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid
SMILESCC.Cc1ccc(N(C)S(C)=O)c(C(=O)O)c1
InChIInChI=1S/C10H13NO3S.C2H6/c1-7-4-5-9(11(2)15(3)14)8(6-7)10(12)13;1-2/h4-6H,1-3H3,(H,12,13);1-2H3
InChIKeyKDIDNUUTBAAOPH-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.45
Rot. Bonds3

About ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid

ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid (PubChem CID 166075270) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid.

Molecular Properties

Compound Nameethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid
PubChem CID166075270
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Nameethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid
SMILESCC.Cc1ccc(N(C)S(C)=O)c(C(=O)O)c1
InChIInChI=1S/C10H13NO3S.C2H6/c1-7-4-5-9(11(2)15(3)14)8(6-7)10(12)13;1-2/h4-6H,1-3H3,(H,12,13);1-2H3
InChIKeyKDIDNUUTBAAOPH-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
5-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzoic acid
CID 62514826
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
CID 81056290
5-methyl-2-[methyl(1-thiophen-2-ylethyl)amino]benzoic acid
CID 62516387
5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid
CID 129025684
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid
CID 54593533
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
CID 63536667

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid?
The IUPAC name of ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid (CID 166075270) is ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid.
What is the SMILES notation for ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid?
The canonical SMILES for ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid is CC.Cc1ccc(N(C)S(C)=O)c(C(=O)O)c1.
What is the InChIKey of ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid?
The InChIKey is KDIDNUUTBAAOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S.C2H6/c1-7-4-5-9(11(2)15(3)14)8(6-7)10(12)13;1-2/h4-6H,1-3H3,(H,12,13);1-2H3.
What are the key properties of ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid?
ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid is sourced from PubChem (CID 166075270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).