3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid

C11H13BrO2S — CID 79391052

IUPAC3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid
SMILESCC(Sc1cccc(Br)c1)C(C)C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-7(11(13)14)8(2)15-10-5-3-4-9(12)6-10/h3-8H,1-2H3,(H,13,14)
InChIKeyJGAKTLJBOCRDGR-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.65
Rot. Bonds4

About 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid

3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid (PubChem CID 79391052) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid
PubChem CID79391052
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid
SMILESCC(Sc1cccc(Br)c1)C(C)C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-7(11(13)14)8(2)15-10-5-3-4-9(12)6-10/h3-8H,1-2H3,(H,13,14)
InChIKeyJGAKTLJBOCRDGR-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)sulfanyl-2-fluoroacetic acid
CID 79357808
2-(3-bromophenyl)sulfanylpropanehydrazide
CID 63579968
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
CID 63407823
S-(3-bromophenyl) ethanethioate
CID 71374837
2-(3-bromophenyl)sulfanyl-N-ethyl-1-phenylpropan-1-amine
CID 64634165
3-amino-2-(3-bromophenyl)sulfanylbutan-1-ol
CID 64899184
2-(3-bromophenyl)sulfanyl-N-propylpentan-3-amine
CID 64633184
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
CID 79391958
bromobenzene;2-methylpropanoic acid
CID 161414632

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid (CID 79391052) is 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid is CC(Sc1cccc(Br)c1)C(C)C(=O)O.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid?
The InChIKey is JGAKTLJBOCRDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-7(11(13)14)8(2)15-10-5-3-4-9(12)6-10/h3-8H,1-2H3,(H,13,14).
What are the key properties of 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid?
3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid has a molecular weight of 289.19 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 79391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).