1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one

C11H18N2OS — CID 79743927

IUPAC1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one
SMILESCn1ccnc1CC(=O)CSC(C)(C)C
InChIInChI=1S/C11H18N2OS/c1-11(2,3)15-8-9(14)7-10-12-5-6-13(10)4/h5-6H,7-8H2,1-4H3
InChIKeyVJHFYRDNNXIOSC-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.06
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one

1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one (PubChem CID 79743927) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one
PubChem CID79743927
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one
SMILESCn1ccnc1CC(=O)CSC(C)(C)C
InChIInChI=1S/C11H18N2OS/c1-11(2,3)15-8-9(14)7-10-12-5-6-13(10)4/h5-6H,7-8H2,1-4H3
InChIKeyVJHFYRDNNXIOSC-UHFFFAOYSA-N
XLogP2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.06
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
1-(1-methylimidazol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105116272
4-methoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 103023359
7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116574886
1-(1-methylimidazol-2-yl)heptan-2-one
CID 115580314
1-anilino-3-(1-methylimidazol-2-yl)propan-2-one
CID 116555402
3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one
CID 79743734
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085
4-(2-methoxyethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
CID 102927313
1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one
CID 116563440
3-amino-1-(1-methylimidazol-2-yl)butan-2-one
CID 116551768
1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one
CID 105116333

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one (CID 79743927) is 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one is Cn1ccnc1CC(=O)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one?
The InChIKey is VJHFYRDNNXIOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-11(2,3)15-8-9(14)7-10-12-5-6-13(10)4/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one?
1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one has a molecular weight of 226.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one is sourced from PubChem (CID 79743927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).