3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid

C10H11BrO2S — CID 23363323

IUPAC3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
SMILESCc1cc(SCCC(=O)O)ccc1Br
InChIInChI=1S/C10H11BrO2S/c1-7-6-8(2-3-9(7)11)14-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyFGPONINXQZIQPK-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.32
Rot. Bonds4

About 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid

3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid (PubChem CID 23363323) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
PubChem CID23363323
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
SMILESCc1cc(SCCC(=O)O)ccc1Br
InChIInChI=1S/C10H11BrO2S/c1-7-6-8(2-3-9(7)11)14-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyFGPONINXQZIQPK-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852898
(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid
CID 88825689
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid
CID 116852886
3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116852883
S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate
CID 86620291
3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
CID 91597953
3-(4-amino-3-methylphenyl)sulfanyl-N-ethylpropanamide
CID 79148198
1-bromo-4-tert-butylsulfanyl-2-methylbenzene
CID 121220452
2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide
CID 8573739
3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid
CID 141142215
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid (CID 23363323) is 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid is Cc1cc(SCCC(=O)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid?
The InChIKey is FGPONINXQZIQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-7-6-8(2-3-9(7)11)14-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid?
3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid has a molecular weight of 275.17 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 23363323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).