2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid

C12H14BrFO2S — CID 107758007

IUPAC2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
SMILESCC(C)CCSc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H14BrFO2S/c1-7(2)5-6-17-9-4-3-8(12(15)16)10(13)11(9)14/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyOUHDHNKPPWXYGK-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.42
Rot. Bonds5

About 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid

2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid (PubChem CID 107758007) has the molecular formula C12H14BrFO2S and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
PubChem CID107758007
Molecular FormulaC12H14BrFO2S
Molecular Weight321.21 g/mol
Exact Mass319.99
IUPAC Name2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
SMILESCC(C)CCSc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H14BrFO2S/c1-7(2)5-6-17-9-4-3-8(12(15)16)10(13)11(9)14/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyOUHDHNKPPWXYGK-UHFFFAOYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540891
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 107540893
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid (CID 107758007) is 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid is CC(C)CCSc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid?
The InChIKey is OUHDHNKPPWXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2S/c1-7(2)5-6-17-9-4-3-8(12(15)16)10(13)11(9)14/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid?
2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid has a molecular weight of 321.21 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid is sourced from PubChem (CID 107758007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).