2-(3-bromo-2-sulfanylphenyl)acetic acid

C8H7BrO2S — CID 91874099

IUPAC2-(3-bromo-2-sulfanylphenyl)acetic acid
SMILESO=C(O)Cc1cccc(Br)c1S
InChIInChI=1S/C8H7BrO2S/c9-6-3-1-2-5(8(6)12)4-7(10)11/h1-3,12H,4H2,(H,10,11)
InChIKeyZRHMTKGFGAIQQS-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.36
Rot. Bonds2

About 2-(3-bromo-2-sulfanylphenyl)acetic acid

2-(3-bromo-2-sulfanylphenyl)acetic acid (PubChem CID 91874099) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is 2-(3-bromo-2-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-2-sulfanylphenyl)acetic acid
PubChem CID91874099
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name2-(3-bromo-2-sulfanylphenyl)acetic acid
SMILESO=C(O)Cc1cccc(Br)c1S
InChIInChI=1S/C8H7BrO2S/c9-6-3-1-2-5(8(6)12)4-7(10)11/h1-3,12H,4H2,(H,10,11)
InChIKeyZRHMTKGFGAIQQS-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.36
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

2-(3-hydroxy-2-sulfanylphenyl)acetic acid
CID 91874082
2-(3-bromo-2-fluorophenyl)acetic acid
CID 26985260
2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
CID 91874273
2-(3-bromo-2-ethylsulfanylphenyl)acetic acid
CID 91880396
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
2-(2-bromo-6-chlorophenyl)acetic acid
CID 53446365
CID 172781001
CID 172781001
CID 172781038
CID 172781038
2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid
CID 103244811
3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
CID 131190472
2-(2-bromo-3-formylphenyl)acetic acid
CID 175440752
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458880

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(3-bromo-2-sulfanylphenyl)acetic acid (CID 91874099) is 2-(3-bromo-2-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-2-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-2-sulfanylphenyl)acetic acid is O=C(O)Cc1cccc(Br)c1S.
What is the InChIKey of 2-(3-bromo-2-sulfanylphenyl)acetic acid?
The InChIKey is ZRHMTKGFGAIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c9-6-3-1-2-5(8(6)12)4-7(10)11/h1-3,12H,4H2,(H,10,11).
What are the key properties of 2-(3-bromo-2-sulfanylphenyl)acetic acid?
2-(3-bromo-2-sulfanylphenyl)acetic acid has a molecular weight of 247.11 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-sulfanylphenyl)acetic acid is sourced from PubChem (CID 91874099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).