3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione

C8H12N2OS — CID 82727980

IUPAC3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
SMILESCC1OCCC1n1cc[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-6-7(2-5-11-6)10-4-3-9-8(10)12/h3-4,6-7H,2,5H2,1H3,(H,9,12)
InChIKeyWNJSENQGIORNNJ-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.90
Rot. Bonds1

About 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione

3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione (PubChem CID 82727980) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
PubChem CID82727980
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
SMILESCC1OCCC1n1cc[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-6-7(2-5-11-6)10-4-3-9-8(10)12/h3-4,6-7H,2,5H2,1H3,(H,9,12)
InChIKeyWNJSENQGIORNNJ-UHFFFAOYSA-N
XLogP1.90
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione (CID 82727980) is 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione is CC1OCCC1n1cc[nH]c1=S.
What is the InChIKey of 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
The InChIKey is WNJSENQGIORNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-6-7(2-5-11-6)10-4-3-9-8(10)12/h3-4,6-7H,2,5H2,1H3,(H,9,12).
What are the key properties of 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione has a molecular weight of 184.26 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 82727980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).