2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid

C14H16N2O3S — CID 62380046

IUPAC2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCCOc1ccccc1
InChIInChI=1S/C14H16N2O3S/c17-13(18)11-20-14-15-7-9-16(14)8-4-10-19-12-5-2-1-3-6-12/h1-3,5-7,9H,4,8,10-11H2,(H,17,18)
InChIKeySHFMRXMNSXNFCQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.53
Rot. Bonds8

About 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 62380046) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID62380046
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCCOc1ccccc1
InChIInChI=1S/C14H16N2O3S/c17-13(18)11-20-14-15-7-9-16(14)8-4-10-19-12-5-2-1-3-6-12/h1-3,5-7,9H,4,8,10-11H2,(H,17,18)
InChIKeySHFMRXMNSXNFCQ-UHFFFAOYSA-N
XLogP2.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 62992165
1-(3-phenoxypropyl)pyrazole
CID 55028379
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
1-(3-phenoxypropyl)pyrrole-2-carboxylic acid
CID 62381154
2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 114173906
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
CID 63318633
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 80688800
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid (CID 62380046) is 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CCCOc1ccccc1.
What is the InChIKey of 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is SHFMRXMNSXNFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-13(18)11-20-14-15-7-9-16(14)8-4-10-19-12-5-2-1-3-6-12/h1-3,5-7,9H,4,8,10-11H2,(H,17,18).
What are the key properties of 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 292.36 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62380046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).