2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid

C13H17BrO3S — CID 114491473

IUPAC2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
SMILESCCC(O)(CC)CSc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrO3S/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyVVGDVCNQVBLKQY-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.79
Rot. Bonds6

About 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid

2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid (PubChem CID 114491473) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
PubChem CID114491473
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
SMILESCCC(O)(CC)CSc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrO3S/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyVVGDVCNQVBLKQY-UHFFFAOYSA-N
XLogP3.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid
CID 114491477
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
CID 114494091
2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
CID 106704481
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
CID 113371497
3-(phenylsulfanylmethyl)pentan-3-ol
CID 115919348
2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
CID 113371472
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid (CID 114491473) is 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid is CCC(O)(CC)CSc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid?
The InChIKey is VVGDVCNQVBLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid?
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid has a molecular weight of 333.25 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid is sourced from PubChem (CID 114491473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).