4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione

C8H12N2O2S — CID 165431164

IUPAC4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C[C@@H]1CCO1
InChIInChI=1S/C8H12N2O2S/c11-5-6-3-9-8(13)10(6)4-7-1-2-12-7/h3,7,11H,1-2,4-5H2,(H,9,13)/t7-/m0/s1
InChIKeyUCTSVWQQMVVDRO-ZETCQYMHSA-N
MW200.26 g/mol
LogP0.83
Rot. Bonds3

About 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione

4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione (PubChem CID 165431164) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione
PubChem CID165431164
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C[C@@H]1CCO1
InChIInChI=1S/C8H12N2O2S/c11-5-6-3-9-8(13)10(6)4-7-1-2-12-7/h3,7,11H,1-2,4-5H2,(H,9,13)/t7-/m0/s1
InChIKeyUCTSVWQQMVVDRO-ZETCQYMHSA-N
XLogP0.83
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-3-(oxetan-2-ylmethyl)-1H-imidazole-2-thione
CID 169734659
4-(hydroxymethyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione
CID 28289737
4-(hydroxymethyl)-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
CID 65809015
4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione
CID 66145725
3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146568
4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 66147201
3-(2-cyclopentyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66147615
3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66147810
3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148436
4-(hydroxymethyl)-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 66148440
4-(hydroxymethyl)-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
CID 66148655
4-(hydroxymethyl)-3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 80715383

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione (CID 165431164) is 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1C[C@@H]1CCO1.
What is the InChIKey of 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione?
The InChIKey is UCTSVWQQMVVDRO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O2S/c11-5-6-3-9-8(13)10(6)4-7-1-2-12-7/h3,7,11H,1-2,4-5H2,(H,9,13)/t7-/m0/s1.
What are the key properties of 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione has a molecular weight of 200.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 165431164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).