2-methyl-4-(4-methylthiophen-2-yl)benzoic acid

C13H12O2S — CID 172650087

IUPAC2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
SMILESCc1csc(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C13H12O2S/c1-8-5-12(16-7-8)10-3-4-11(13(14)15)9(2)6-10/h3-7H,1-2H3,(H,14,15)
InChIKeyMTXMEMHNAPLRRT-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.73
Rot. Bonds2

About 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid

2-methyl-4-(4-methylthiophen-2-yl)benzoic acid (PubChem CID 172650087) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
PubChem CID172650087
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
SMILESCc1csc(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C13H12O2S/c1-8-5-12(16-7-8)10-3-4-11(13(14)15)9(2)6-10/h3-7H,1-2H3,(H,14,15)
InChIKeyMTXMEMHNAPLRRT-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445529
2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445563
5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
CID 172650133
2-methyl-3-(4-methylthiophen-2-yl)benzoic acid
CID 53445619
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-methyl-4-(thiazepin-4-yl)benzoic acid
CID 70289022
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
4-(4-ethylthiophen-2-yl)-2-fluorobenzoic acid
CID 53445707
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
CID 155410143
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
4-methyl-2-(7-methylnaphthalen-2-yl)thiophene
CID 70851584
2-methyl-4-prop-1-en-2-ylbenzoic acid
CID 130288134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid (CID 172650087) is 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid is Cc1csc(-c2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid?
The InChIKey is MTXMEMHNAPLRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-8-5-12(16-7-8)10-3-4-11(13(14)15)9(2)6-10/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid?
2-methyl-4-(4-methylthiophen-2-yl)benzoic acid has a molecular weight of 232.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylthiophen-2-yl)benzoic acid is sourced from PubChem (CID 172650087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).