2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid

C12H15BrO3S — CID 105353057

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc(Br)ccc1OC)C(=O)O
InChIInChI=1S/C12H15BrO3S/c1-3-11(12(14)15)17-7-8-6-9(13)4-5-10(8)16-2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyLZEIEZPQJVKWCU-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.55
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid (PubChem CID 105353057) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
PubChem CID105353057
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc(Br)ccc1OC)C(=O)O
InChIInChI=1S/C12H15BrO3S/c1-3-11(12(14)15)17-7-8-6-9(13)4-5-10(8)16-2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyLZEIEZPQJVKWCU-UHFFFAOYSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116584145
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
CID 105352638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
N-(1-aminopropan-2-yl)-2-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 119583075
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024442

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid (CID 105353057) is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid is CCC(SCc1cc(Br)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid?
The InChIKey is LZEIEZPQJVKWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-3-11(12(14)15)17-7-8-6-9(13)4-5-10(8)16-2/h4-6,11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid?
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid has a molecular weight of 319.22 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).