3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid

C13H14N2O3S — CID 107782738

IUPAC3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSc2ncc[nH]2)c1
InChIInChI=1S/C13H14N2O3S/c16-12(17)10-3-1-4-11(9-10)18-7-2-8-19-13-14-5-6-15-13/h1,3-6,9H,2,7-8H2,(H,14,15)(H,16,17)
InChIKeyKRTPXMWJFWZYMP-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.67
Rot. Bonds7

About 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid

3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid (PubChem CID 107782738) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
PubChem CID107782738
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSc2ncc[nH]2)c1
InChIInChI=1S/C13H14N2O3S/c16-12(17)10-3-1-4-11(9-10)18-7-2-8-19-13-14-5-6-15-13/h1,3-6,9H,2,7-8H2,(H,14,15)(H,16,17)
InChIKeyKRTPXMWJFWZYMP-UHFFFAOYSA-N
XLogP2.67
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
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3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid (CID 107782738) is 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid is O=C(O)c1cccc(OCCCSc2ncc[nH]2)c1.
What is the InChIKey of 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid?
The InChIKey is KRTPXMWJFWZYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-12(17)10-3-1-4-11(9-10)18-7-2-8-19-13-14-5-6-15-13/h1,3-6,9H,2,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid?
3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid is sourced from PubChem (CID 107782738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).