3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid

C12H15BrO3S — CID 107770164

IUPAC3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(O)C(C)SCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-7(14)8(2)17-6-10-4-3-9(12(15)16)5-11(10)13/h3-5,7-8,14H,6H2,1-2H3,(H,15,16)
InChIKeyJQRFRJXLYMRXDC-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.15
Rot. Bonds5

About 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid

3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid (PubChem CID 107770164) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
PubChem CID107770164
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(O)C(C)SCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-7(14)8(2)17-6-10-4-3-9(12(15)16)5-11(10)13/h3-5,7-8,14H,6H2,1-2H3,(H,15,16)
InChIKeyJQRFRJXLYMRXDC-UHFFFAOYSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
CID 107770545
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid
CID 107746637

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid (CID 107770164) is 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid is CC(O)C(C)SCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is JQRFRJXLYMRXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-7(14)8(2)17-6-10-4-3-9(12(15)16)5-11(10)13/h3-5,7-8,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 319.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107770164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).