3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid

C12H15BrO2S — CID 107757952

IUPAC3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid
SMILESCC(C)C(C)Sc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H15BrO2S/c1-7(2)8(3)16-11-5-9(12(14)15)4-10(13)6-11/h4-8H,1-3H3,(H,14,15)
InChIKeyQHMNRLBGGCIPEI-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.28
Rot. Bonds4

About 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid

3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid (PubChem CID 107757952) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid
PubChem CID107757952
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid
SMILESCC(C)C(C)Sc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H15BrO2S/c1-7(2)8(3)16-11-5-9(12(14)15)4-10(13)6-11/h4-8H,1-3H3,(H,14,15)
InChIKeyQHMNRLBGGCIPEI-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid (CID 107757952) is 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid is CC(C)C(C)Sc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The InChIKey is QHMNRLBGGCIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-7(2)8(3)16-11-5-9(12(14)15)4-10(13)6-11/h4-8H,1-3H3,(H,14,15).
What are the key properties of 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid?
3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid has a molecular weight of 303.22 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methylbutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107757952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).