1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone

C9H14N2OS — CID 65134336

IUPAC1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)c1nccn1C
InChIInChI=1S/C9H14N2OS/c1-7(2)13-6-8(12)9-10-4-5-11(9)3/h4-5,7H,6H2,1-3H3
InChIKeyVLGVWDGGKKQSTE-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.74
Rot. Bonds4

About 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone

1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone (PubChem CID 65134336) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
PubChem CID65134336
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)c1nccn1C
InChIInChI=1S/C9H14N2OS/c1-7(2)13-6-8(12)9-10-4-5-11(9)3/h4-5,7H,6H2,1-3H3
InChIKeyVLGVWDGGKKQSTE-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylimidazol-2-yl)-3-propan-2-ylsulfanylpropan-2-one
CID 79743827
2-(dimethylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 79078425
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766
(3R)-3-methyl-1-(1-methylimidazol-2-yl)decan-1-one
CID 122382821
5-amino-1-(1-methylimidazol-2-yl)hexan-1-one
CID 116610020
3-(dimethylamino)-1-(1-methylimidazol-2-yl)propan-1-one
CID 115345823
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
CID 139059297
2-methoxy-1-(1-methylimidazol-2-yl)propan-1-one
CID 79616410
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone
CID 66144131
(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
CID 122382823
2-(cyclopropylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 82468293

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone (CID 65134336) is 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone is CC(C)SCC(=O)c1nccn1C.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone?
The InChIKey is VLGVWDGGKKQSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7(2)13-6-8(12)9-10-4-5-11(9)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone?
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone has a molecular weight of 198.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 65134336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).