2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone

C16H25NOS — CID 55010640

IUPAC2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN(C)C(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25NOS/c1-12(16(2,3)4)17(5)11-15(18)13-7-9-14(19-6)10-8-13/h7-10,12H,11H2,1-6H3
InChIKeySPWWGWUXKCAMKF-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.96
Rot. Bonds5

About 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone

2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 55010640) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone
PubChem CID55010640
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN(C)C(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25NOS/c1-12(16(2,3)4)17(5)11-15(18)13-7-9-14(19-6)10-8-13/h7-10,12H,11H2,1-6H3
InChIKeySPWWGWUXKCAMKF-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-2-[methyl-[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]acetamide
CID 62053546
2-[ethyl(2-methylpropyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 43795913
1-(5-chlorothiophen-2-yl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]ethanone
CID 55010591
3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 116915756
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
2-[cyclopentylmethyl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 63631436
2-[cyclopentyl(ethyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 43796358
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
2-[1-hydroxypropan-2-yl(methyl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 104552733
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79384071
2-[methyl(2-pyridin-4-ylethyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 60914564
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone (CID 55010640) is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)CN(C)C(C)C(C)(C)C)cc1.
What is the InChIKey of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is SPWWGWUXKCAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12(16(2,3)4)17(5)11-15(18)13-7-9-14(19-6)10-8-13/h7-10,12H,11H2,1-6H3.
What are the key properties of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone?
2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 279.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 55010640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).