4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid

C10H10O4S — CID 174859603

IUPAC4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid
SMILESCSc1cc(C(=O)O)cc(C(=O)O)c1C
InChIInChI=1S/C10H10O4S/c1-5-7(10(13)14)3-6(9(11)12)4-8(5)15-2/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyNFNJUJHGLRTRES-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.11
Rot. Bonds3

About 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid

4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid (PubChem CID 174859603) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid
PubChem CID174859603
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid
SMILESCSc1cc(C(=O)O)cc(C(=O)O)c1C
InChIInChI=1S/C10H10O4S/c1-5-7(10(13)14)3-6(9(11)12)4-8(5)15-2/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyNFNJUJHGLRTRES-UHFFFAOYSA-N
XLogP2.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-methyl-3-methylsulfanylbenzoic acid
CID 164895491
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
3-acetyl-4-methylsulfanylbenzoic acid
CID 22745163
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
5-[3,4,5-tris(methylsulfanyl)phenyl]benzene-1,3-dicarboxylic acid
CID 141407003
2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776
3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
CID 67919849
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid (CID 174859603) is 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid is CSc1cc(C(=O)O)cc(C(=O)O)c1C.
What is the InChIKey of 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid?
The InChIKey is NFNJUJHGLRTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-5-7(10(13)14)3-6(9(11)12)4-8(5)15-2/h3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid?
4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid has a molecular weight of 226.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174859603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).