2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid

C16H20N2O2S — CID 10733322

IUPAC2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid
SMILESCCCCCC(Sc1ncc(-c2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C16H20N2O2S/c1-2-3-5-10-14(15(19)20)21-16-17-11-13(18-16)12-8-6-4-7-9-12/h4,6-9,11,14H,2-3,5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyMMVFBSVZCQKEMA-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.20
Rot. Bonds8

About 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid

2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid (PubChem CID 10733322) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid.

Molecular Properties

Compound Name2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid
PubChem CID10733322
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid
SMILESCCCCCC(Sc1ncc(-c2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C16H20N2O2S/c1-2-3-5-10-14(15(19)20)21-16-17-11-13(18-16)12-8-6-4-7-9-12/h4,6-9,11,14H,2-3,5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyMMVFBSVZCQKEMA-UHFFFAOYSA-N
XLogP4.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid?
The IUPAC name of 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid (CID 10733322) is 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid.
What is the SMILES notation for 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid?
The canonical SMILES for 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid is CCCCCC(Sc1ncc(-c2ccccc2)[nH]1)C(=O)O.
What is the InChIKey of 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid?
The InChIKey is MMVFBSVZCQKEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-3-5-10-14(15(19)20)21-16-17-11-13(18-16)12-8-6-4-7-9-12/h4,6-9,11,14H,2-3,5,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid?
2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid has a molecular weight of 304.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]heptanoic acid is sourced from PubChem (CID 10733322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).