3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione

C8H12N2OS — CID 28880656

IUPAC3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C[C@@H]1CCCO1
InChIInChI=1S/C8H12N2OS/c12-8-9-3-4-10(8)6-7-2-1-5-11-7/h3-4,7H,1-2,5-6H2,(H,9,12)/t7-/m0/s1
InChIKeyINKYRUJQTDCGTJ-ZETCQYMHSA-N
MW184.26 g/mol
LogP1.72
Rot. Bonds2

About 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione

3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione (PubChem CID 28880656) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
PubChem CID28880656
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C[C@@H]1CCCO1
InChIInChI=1S/C8H12N2OS/c12-8-9-3-4-10(8)6-7-2-1-5-11-7/h3-4,7H,1-2,5-6H2,(H,9,12)/t7-/m0/s1
InChIKeyINKYRUJQTDCGTJ-ZETCQYMHSA-N
XLogP1.72
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 28880657
1-(oxolan-2-ylmethyl)-1H-imidazole-2-thiol
CID 43089388
3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 61609519
3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 61787802
3-(2-methoxycyclopentyl)-1H-imidazole-2-thione
CID 62087183
3-(2-cyclopentyloxyethyl)-1H-imidazole-2-thione
CID 63828623
3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione
CID 80189732
5-methyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
CID 81335363
4-methyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
CID 81339104
4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
CID 81339105
3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
CID 82727980
1,3-Dimethyl-1-(oxolan-2-ylmethyl)thiourea
CID 115594182

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione (CID 28880656) is 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione is S=c1[nH]ccn1C[C@@H]1CCCO1.
What is the InChIKey of 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
The InChIKey is INKYRUJQTDCGTJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2OS/c12-8-9-3-4-10(8)6-7-2-1-5-11-7/h3-4,7H,1-2,5-6H2,(H,9,12)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione has a molecular weight of 184.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 28880656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).