3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one

C12H17NOS — CID 116915756

IUPAC3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
SMILESCSc1ccc(C(=O)CC(C)(C)N)cc1
InChIInChI=1S/C12H17NOS/c1-12(2,13)8-11(14)9-4-6-10(15-3)7-5-9/h4-7H,8,13H2,1-3H3
InChIKeyJSGNAOWXXWSBBB-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.72
Rot. Bonds4

About 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one

3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one (PubChem CID 116915756) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
PubChem CID116915756
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
SMILESCSc1ccc(C(=O)CC(C)(C)N)cc1
InChIInChI=1S/C12H17NOS/c1-12(2,13)8-11(14)9-4-6-10(15-3)7-5-9/h4-7H,8,13H2,1-3H3
InChIKeyJSGNAOWXXWSBBB-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
2,2-dimethyl-4-(4-methylsulfanylphenyl)-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 44759178
2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 55010640
2-(5-ethylthiophen-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 114967820
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one?
The IUPAC name of 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one (CID 116915756) is 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one?
The canonical SMILES for 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one is CSc1ccc(C(=O)CC(C)(C)N)cc1.
What is the InChIKey of 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one?
The InChIKey is JSGNAOWXXWSBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-12(2,13)8-11(14)9-4-6-10(15-3)7-5-9/h4-7H,8,13H2,1-3H3.
What are the key properties of 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one?
3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one has a molecular weight of 223.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 116915756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).