4-bromo-2-pentan-3-ylsulfanylbenzoic acid

C12H15BrO2S — CID 115381940

IUPAC4-bromo-2-pentan-3-ylsulfanylbenzoic acid
SMILESCCC(CC)Sc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrO2S/c1-3-9(4-2)16-11-7-8(13)5-6-10(11)12(14)15/h5-7,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyXKXPNZXTKGVANP-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.43
Rot. Bonds5

About 4-bromo-2-pentan-3-ylsulfanylbenzoic acid

4-bromo-2-pentan-3-ylsulfanylbenzoic acid (PubChem CID 115381940) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-bromo-2-pentan-3-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-pentan-3-ylsulfanylbenzoic acid
PubChem CID115381940
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name4-bromo-2-pentan-3-ylsulfanylbenzoic acid
SMILESCCC(CC)Sc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrO2S/c1-3-9(4-2)16-11-7-8(13)5-6-10(11)12(14)15/h5-7,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyXKXPNZXTKGVANP-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-pentan-3-ylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-pentan-3-ylsulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-pentan-3-ylsulfanylbenzoic acid (CID 115381940) is 4-bromo-2-pentan-3-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-pentan-3-ylsulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-pentan-3-ylsulfanylbenzoic acid is CCC(CC)Sc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-pentan-3-ylsulfanylbenzoic acid?
The InChIKey is XKXPNZXTKGVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-3-9(4-2)16-11-7-8(13)5-6-10(11)12(14)15/h5-7,9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-2-pentan-3-ylsulfanylbenzoic acid?
4-bromo-2-pentan-3-ylsulfanylbenzoic acid has a molecular weight of 303.22 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-pentan-3-ylsulfanylbenzoic acid is sourced from PubChem (CID 115381940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).