2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid

C15H20N2O2S — CID 69405868

IUPAC2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ncc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C15H20N2O2S/c18-13(19)8-20-14-16-7-12(17-14)15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,16,17)(H,18,19)
InChIKeyWBMMHFIXWLPMHV-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.05
Rot. Bonds4

About 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid

2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 69405868) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID69405868
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ncc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C15H20N2O2S/c18-13(19)8-20-14-16-7-12(17-14)15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,16,17)(H,18,19)
InChIKeyWBMMHFIXWLPMHV-UHFFFAOYSA-N
XLogP3.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 69405868) is 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1ncc(C23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is WBMMHFIXWLPMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c18-13(19)8-20-14-16-7-12(17-14)15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 292.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-adamantyl)-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 69405868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).