2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid

C12H14BrFO2S — CID 105354066

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H14BrFO2S/c1-7(2)11(12(15)16)17-6-8-3-4-9(13)5-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyOTUAYECVGUFCST-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.93
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105354066) has the molecular formula C12H14BrFO2S and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID105354066
Molecular FormulaC12H14BrFO2S
Molecular Weight321.21 g/mol
Exact Mass319.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H14BrFO2S/c1-7(2)11(12(15)16)17-6-8-3-4-9(13)5-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyOTUAYECVGUFCST-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008051
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354001
(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 41138766
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 43385171
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105354075
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (CID 105354066) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is OTUAYECVGUFCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2S/c1-7(2)11(12(15)16)17-6-8-3-4-9(13)5-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 321.21 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).