2-(4-bromo-2-methylsulfanylphenyl)acetic acid

C9H9BrO2S — CID 90299181

IUPAC2-(4-bromo-2-methylsulfanylphenyl)acetic acid
SMILESCSc1cc(Br)ccc1CC(=O)O
InChIInChI=1S/C9H9BrO2S/c1-13-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyDCGSVBGNZNDJNA-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.80
Rot. Bonds3

About 2-(4-bromo-2-methylsulfanylphenyl)acetic acid

2-(4-bromo-2-methylsulfanylphenyl)acetic acid (PubChem CID 90299181) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 2-(4-bromo-2-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methylsulfanylphenyl)acetic acid
PubChem CID90299181
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name2-(4-bromo-2-methylsulfanylphenyl)acetic acid
SMILESCSc1cc(Br)ccc1CC(=O)O
InChIInChI=1S/C9H9BrO2S/c1-13-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyDCGSVBGNZNDJNA-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-ethyl-2-methylsulfanylbenzene
CID 91880753
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877
4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol
CID 158377147
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
4-bromo-2-methylsulfanylbenzamide
CID 154647138
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
CID 91874414

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-bromo-2-methylsulfanylphenyl)acetic acid (CID 90299181) is 2-(4-bromo-2-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-bromo-2-methylsulfanylphenyl)acetic acid is CSc1cc(Br)ccc1CC(=O)O.
What is the InChIKey of 2-(4-bromo-2-methylsulfanylphenyl)acetic acid?
The InChIKey is DCGSVBGNZNDJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-13-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of 2-(4-bromo-2-methylsulfanylphenyl)acetic acid?
2-(4-bromo-2-methylsulfanylphenyl)acetic acid has a molecular weight of 261.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 90299181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).