2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole

C9H16N2O2S — CID 141200498

IUPAC2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole
SMILESCOC(OC)C(C)Sc1ncc(C)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-6-5-10-9(11-6)14-7(2)8(12-3)13-4/h5,7-8H,1-4H3,(H,10,11)
InChIKeyROMGQBOUGXLFSY-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.82
Rot. Bonds5

About 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole

2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole (PubChem CID 141200498) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole.

Molecular Properties

Compound Name2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole
PubChem CID141200498
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole
SMILESCOC(OC)C(C)Sc1ncc(C)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-6-5-10-9(11-6)14-7(2)8(12-3)13-4/h5,7-8H,1-4H3,(H,10,11)
InChIKeyROMGQBOUGXLFSY-UHFFFAOYSA-N
XLogP1.82
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-1H-imidazol-2-yl)sulfanylmethanol
CID 19031058
(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol
CID 20623529
2-ethylsulfanyl-5-methyl-1H-imidazole
CID 55288317
2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]acetic acid
CID 80129698
5-methyl-2-[(Z)-prop-1-enyl]sulfanyl-1H-imidazole
CID 118898821
2-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-imidazole
CID 141200495
5-methyl-2-prop-1-en-2-ylsulfanyl-1H-imidazole
CID 141834883
ethane;2-ethenylsulfanyl-5-methyl-1H-imidazole
CID 143026592
ethane;5-methyl-2-methylsulfanyl-1H-imidazole;molecular hydrogen
CID 143568128
2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium
CID 151395919
ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate
CID 154344836
methane;5-methyl-1H-imidazole;methylsulfanylethane
CID 161020222

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole?
The IUPAC name of 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole (CID 141200498) is 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole.
What is the SMILES notation for 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole?
The canonical SMILES for 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole is COC(OC)C(C)Sc1ncc(C)[nH]1.
What is the InChIKey of 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole?
The InChIKey is ROMGQBOUGXLFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-6-5-10-9(11-6)14-7(2)8(12-3)13-4/h5,7-8H,1-4H3,(H,10,11).
What are the key properties of 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole?
2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole has a molecular weight of 216.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxypropan-2-ylsulfanyl)-5-methyl-1H-imidazole is sourced from PubChem (CID 141200498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).