4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid

C11H10N2O2S2 — CID 10171532

IUPAC4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CSSc2ncc[nH]2)cc1
InChIInChI=1S/C11H10N2O2S2/c14-10(15)9-3-1-8(2-4-9)7-16-17-11-12-5-6-13-11/h1-6H,7H2,(H,12,13)(H,14,15)
InChIKeyCQIPWBPSPHSRAB-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.05
Rot. Bonds5

About 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid

4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid (PubChem CID 10171532) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid
PubChem CID10171532
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CSSc2ncc[nH]2)cc1
InChIInChI=1S/C11H10N2O2S2/c14-10(15)9-3-1-8(2-4-9)7-16-17-11-12-5-6-13-11/h1-6H,7H2,(H,12,13)(H,14,15)
InChIKeyCQIPWBPSPHSRAB-UHFFFAOYSA-N
XLogP3.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
CID 107778942
4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid
CID 110466534
N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107780293
4-(1H-imidazol-2-yl)benzoic acid;hydrochloride
CID 68829715
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid
CID 107779175
6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11316958
2-[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl]ethyl-trimethoxysilane
CID 58868338
3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
CID 107782738
4-(hydroxycarbonylmethyl)(14C)benzoic acid
CID 135132430
2-[(4-ethenylphenyl)methylsulfanyl]-1H-imidazole
CID 140963022

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid?
The IUPAC name of 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid (CID 10171532) is 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid?
The canonical SMILES for 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid is O=C(O)c1ccc(CSSc2ncc[nH]2)cc1.
What is the InChIKey of 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid?
The InChIKey is CQIPWBPSPHSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c14-10(15)9-3-1-8(2-4-9)7-16-17-11-12-5-6-13-11/h1-6H,7H2,(H,12,13)(H,14,15).
What are the key properties of 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid?
4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid has a molecular weight of 266.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid is sourced from PubChem (CID 10171532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).