2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid

C9H9BrO2S — CID 91874414

IUPAC2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)ccc1CS
InChIInChI=1S/C9H9BrO2S/c10-8-2-1-6(5-13)7(3-8)4-9(11)12/h1-3,13H,4-5H2,(H,11,12)
InChIKeyRPRSRFXNYNHYLQ-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.51
Rot. Bonds3

About 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid

2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid (PubChem CID 91874414) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
PubChem CID91874414
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)ccc1CS
InChIInChI=1S/C9H9BrO2S/c10-8-2-1-6(5-13)7(3-8)4-9(11)12/h1-3,13H,4-5H2,(H,11,12)
InChIKeyRPRSRFXNYNHYLQ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884165
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
3-(5-bromo-2-sulfanylphenyl)propanoic acid
CID 130792995
3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid
CID 134622221
2-[4-bromo-2-(dimethylcarbamoyl)phenyl]acetic acid
CID 69249944
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682
1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
CID 58139329
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid (CID 91874414) is 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid is O=C(O)Cc1cc(Br)ccc1CS.
What is the InChIKey of 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid?
The InChIKey is RPRSRFXNYNHYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-8-2-1-6(5-13)7(3-8)4-9(11)12/h1-3,13H,4-5H2,(H,11,12).
What are the key properties of 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid?
2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid has a molecular weight of 261.14 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid is sourced from PubChem (CID 91874414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).