5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid

C13H11BrO2S — CID 107515625

IUPAC5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cscc2Br)cc1C(=O)O
InChIInChI=1S/C13H11BrO2S/c1-7-3-8(2)10(13(15)16)4-9(7)11-5-17-6-12(11)14/h3-6H,1-2H3,(H,15,16)
InChIKeyWIDJGARXECYPJW-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.49
Rot. Bonds2

About 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid

5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid (PubChem CID 107515625) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid
PubChem CID107515625
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cscc2Br)cc1C(=O)O
InChIInChI=1S/C13H11BrO2S/c1-7-3-8(2)10(13(15)16)4-9(7)11-5-17-6-12(11)14/h3-6H,1-2H3,(H,15,16)
InChIKeyWIDJGARXECYPJW-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid (CID 107515625) is 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(-c2cscc2Br)cc1C(=O)O.
What is the InChIKey of 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid?
The InChIKey is WIDJGARXECYPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-7-3-8(2)10(13(15)16)4-9(7)11-5-17-6-12(11)14/h3-6H,1-2H3,(H,15,16).
What are the key properties of 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid?
5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid has a molecular weight of 311.20 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromothiophen-3-yl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 107515625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).