2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid

C15H15BrO3S — CID 103430669

IUPAC2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
SMILESCc1cc(C(O)c2c(C)ccc(C)c2C(=O)O)sc1Br
InChIInChI=1S/C15H15BrO3S/c1-7-4-5-8(2)12(15(18)19)11(7)13(17)10-6-9(3)14(16)20-10/h4-6,13,17H,1-3H3,(H,18,19)
InChIKeyXHUJQQJQQQSOHT-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.22
Rot. Bonds3

About 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid

2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid (PubChem CID 103430669) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
PubChem CID103430669
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
SMILESCc1cc(C(O)c2c(C)ccc(C)c2C(=O)O)sc1Br
InChIInChI=1S/C15H15BrO3S/c1-7-4-5-8(2)12(15(18)19)11(7)13(17)10-6-9(3)14(16)20-10/h4-6,13,17H,1-3H3,(H,18,19)
InChIKeyXHUJQQJQQQSOHT-UHFFFAOYSA-N
XLogP4.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid (CID 103430669) is 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid is Cc1cc(C(O)c2c(C)ccc(C)c2C(=O)O)sc1Br.
What is the InChIKey of 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The InChIKey is XHUJQQJQQQSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-7-4-5-8(2)12(15(18)19)11(7)13(17)10-6-9(3)14(16)20-10/h4-6,13,17H,1-3H3,(H,18,19).
What are the key properties of 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid has a molecular weight of 355.25 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103430669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).