1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium

C11H23N2S2+ — CID 100934845

IUPAC1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium
SMILESCSC(SC)C(C)(C)C1=[N+](C)CCN1C
InChIInChI=1S/C11H23N2S2/c1-11(2,10(14-5)15-6)9-12(3)7-8-13(9)4/h10H,7-8H2,1-6H3/q+1
InChIKeyFMJKRWFKTKBEMR-UHFFFAOYSA-N
MW247.45 g/mol
LogP2.05
Rot. Bonds4

About 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium

1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium (PubChem CID 100934845) has the molecular formula C11H23N2S2+ and a molecular weight of 247.45 g/mol. Its IUPAC name is 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium
PubChem CID100934845
Molecular FormulaC11H23N2S2+
Molecular Weight247.45 g/mol
Exact Mass247.13
IUPAC Name1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium
SMILESCSC(SC)C(C)(C)C1=[N+](C)CCN1C
InChIInChI=1S/C11H23N2S2/c1-11(2,10(14-5)15-6)9-12(3)7-8-13(9)4/h10H,7-8H2,1-6H3/q+1
InChIKeyFMJKRWFKTKBEMR-UHFFFAOYSA-N
XLogP2.05
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
CID 15400893
Methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
CID 100934843
1-(Butylsulfanylmethyl)-2,3-diethyl-4,5-dihydroimidazol-1-ium
CID 101526957
1-(Butylsulfanylmethyl)-3-ethyl-2-propyl-4,5-dihydroimidazol-1-ium
CID 101526986
Lithium 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium
CID 177424668

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium (CID 100934845) is 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium is CSC(SC)C(C)(C)C1=[N+](C)CCN1C.
What is the InChIKey of 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium?
The InChIKey is FMJKRWFKTKBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2S2/c1-11(2,10(14-5)15-6)9-12(3)7-8-13(9)4/h10H,7-8H2,1-6H3/q+1.
What are the key properties of 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium?
1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium has a molecular weight of 247.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 100934845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).