4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione

C10H18N2O2S2 — CID 81335238

IUPAC4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H18N2O2S2/c1-5-8-6-11-9(15)12(8)7-10(2,3)16(4,13)14/h6H,5,7H2,1-4H3,(H,11,15)
InChIKeyHUCFUZQIJOVPSC-UHFFFAOYSA-N
MW262.40 g/mol
LogP1.93
Rot. Bonds4

About 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione

4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione (PubChem CID 81335238) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione
PubChem CID81335238
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC Name4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H18N2O2S2/c1-5-8-6-11-9(15)12(8)7-10(2,3)16(4,13)14/h6H,5,7H2,1-4H3,(H,11,15)
InChIKeyHUCFUZQIJOVPSC-UHFFFAOYSA-N
XLogP1.93
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione (CID 81335238) is 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CC(C)(C)S(C)(=O)=O.
What is the InChIKey of 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione?
The InChIKey is HUCFUZQIJOVPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c1-5-8-6-11-9(15)12(8)7-10(2,3)16(4,13)14/h6H,5,7H2,1-4H3,(H,11,15).
What are the key properties of 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione?
4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione has a molecular weight of 262.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).