4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one

C16H31NOS — CID 112664604

IUPAC4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one
SMILESCSCC(C)N(C)CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C16H31NOS/c1-12(11-19-6)17(5)10-13-9-14(16(2,3)4)7-8-15(13)18/h12-14H,7-11H2,1-6H3
InChIKeyQTDQSSPPLXIKMZ-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.70
Rot. Bonds5

About 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one

4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one (PubChem CID 112664604) has the molecular formula C16H31NOS and a molecular weight of 285.50 g/mol. Its IUPAC name is 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one
PubChem CID112664604
Molecular FormulaC16H31NOS
Molecular Weight285.50 g/mol
Exact Mass285.21
IUPAC Name4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one
SMILESCSCC(C)N(C)CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C16H31NOS/c1-12(11-19-6)17(5)10-13-9-14(16(2,3)4)7-8-15(13)18/h12-14H,7-11H2,1-6H3
InChIKeyQTDQSSPPLXIKMZ-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one (CID 112664604) is 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one is CSCC(C)N(C)CC1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one?
The InChIKey is QTDQSSPPLXIKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NOS/c1-12(11-19-6)17(5)10-13-9-14(16(2,3)4)7-8-15(13)18/h12-14H,7-11H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one has a molecular weight of 285.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 112664604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).