2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid

C11H13BrO2S — CID 117222092

IUPAC2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(C)SCc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO2S/c1-7(2)15-6-8-3-4-10(12)9(5-8)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyDMYSXDRHLZSIGC-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.79
Rot. Bonds4

About 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid

2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid (PubChem CID 117222092) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid
PubChem CID117222092
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(C)SCc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO2S/c1-7(2)15-6-8-3-4-10(12)9(5-8)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyDMYSXDRHLZSIGC-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid (CID 117222092) is 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid is CC(C)SCc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is DMYSXDRHLZSIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-7(2)15-6-8-3-4-10(12)9(5-8)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid?
2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 289.19 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 117222092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).