4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione

C8H12N2O2S — CID 80715383

IUPAC4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C8H12N2O2S/c11-4-7-3-9-8(13)10(7)6-1-2-12-5-6/h3,6,11H,1-2,4-5H2,(H,9,13)
InChIKeyLRQUZSNQBADPSQ-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.00
Rot. Bonds2

About 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione (PubChem CID 80715383) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione
PubChem CID80715383
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C8H12N2O2S/c11-4-7-3-9-8(13)10(7)6-1-2-12-5-6/h3,6,11H,1-2,4-5H2,(H,9,13)
InChIKeyLRQUZSNQBADPSQ-UHFFFAOYSA-N
XLogP1.00
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.00
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-(oxolan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione (CID 80715383) is 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1C1CCOC1.
What is the InChIKey of 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The InChIKey is LRQUZSNQBADPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c11-4-7-3-9-8(13)10(7)6-1-2-12-5-6/h3,6,11H,1-2,4-5H2,(H,9,13).
What are the key properties of 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione has a molecular weight of 200.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 80715383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).