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

C13H17BrO3S — CID 105353488

IUPAC2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1ccc(CSC(C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C13H17BrO3S/c1-8(2)12(13(15)16)18-7-9-4-5-11(17-3)10(14)6-9/h4-6,8,12H,7H2,1-3H3,(H,15,16)
InChIKeyUGGRQJBOBXQEBD-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.80
Rot. Bonds6

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

2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105353488) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID105353488
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1ccc(CSC(C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C13H17BrO3S/c1-8(2)12(13(15)16)18-7-9-4-5-11(17-3)10(14)6-9/h4-6,8,12H,7H2,1-3H3,(H,15,16)
InChIKeyUGGRQJBOBXQEBD-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 62771604
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 117042265

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid (CID 105353488) is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid is COc1ccc(CSC(C(=O)O)C(C)C)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is UGGRQJBOBXQEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-8(2)12(13(15)16)18-7-9-4-5-11(17-3)10(14)6-9/h4-6,8,12H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 333.25 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105353488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).