2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid

C16H14BrFO2S — CID 79697830

IUPAC2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cc(F)cc(Br)c1
InChIInChI=1S/C16H14BrFO2S/c17-13-6-12(7-14(18)9-13)10-21-15(16(19)20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,20)
InChIKeyUFQABCOYSVRZSZ-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.52
Rot. Bonds6

About 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid

2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 79697830) has the molecular formula C16H14BrFO2S and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID79697830
Molecular FormulaC16H14BrFO2S
Molecular Weight369.26 g/mol
Exact Mass367.99
IUPAC Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cc(F)cc(Br)c1
InChIInChI=1S/C16H14BrFO2S/c17-13-6-12(7-14(18)9-13)10-21-15(16(19)20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,20)
InChIKeyUFQABCOYSVRZSZ-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 60793189
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
3-(3-bromo-5-fluorophenyl)-2-(2-methylphenyl)propanoic acid
CID 79701593
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
CID 79698980
1-(3-bromo-5-fluorophenyl)-4-phenylbutan-2-ol
CID 79701342
2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 65318446
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 79708953
N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine
CID 79710487
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid (CID 79697830) is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is UFQABCOYSVRZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2S/c17-13-6-12(7-14(18)9-13)10-21-15(16(19)20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,20).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 369.26 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 79697830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).