4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione

C10H14N2O2S — CID 80733118

IUPAC4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CC2CCC1O2
InChIInChI=1S/C10H14N2O2S/c13-5-6-4-11-10(15)12(6)8-3-7-1-2-9(8)14-7/h4,7-9,13H,1-3,5H2,(H,11,15)
InChIKeyDKXBAITUOLZJDR-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.53
Rot. Bonds2

About 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione (PubChem CID 80733118) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione
PubChem CID80733118
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CC2CCC1O2
InChIInChI=1S/C10H14N2O2S/c13-5-6-4-11-10(15)12(6)8-3-7-1-2-9(8)14-7/h4,7-9,13H,1-3,5H2,(H,11,15)
InChIKeyDKXBAITUOLZJDR-UHFFFAOYSA-N
XLogP1.53
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione (CID 80733118) is 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1C1CC2CCC1O2.
What is the InChIKey of 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione?
The InChIKey is DKXBAITUOLZJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c13-5-6-4-11-10(15)12(6)8-3-7-1-2-9(8)14-7/h4,7-9,13H,1-3,5H2,(H,11,15).
What are the key properties of 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione has a molecular weight of 226.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 80733118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).