4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one

C16H29NOS — CID 62613517

IUPAC4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one
SMILESCN(CC1CC(C(C)(C)C)CCC1=O)C1CCSC1
InChIInChI=1S/C16H29NOS/c1-16(2,3)13-5-6-15(18)12(9-13)10-17(4)14-7-8-19-11-14/h12-14H,5-11H2,1-4H3
InChIKeyFECOOHYRXTZUEF-UHFFFAOYSA-N
MW283.48 g/mol
LogP3.46
Rot. Bonds3

About 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one

4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one (PubChem CID 62613517) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one
PubChem CID62613517
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one
SMILESCN(CC1CC(C(C)(C)C)CCC1=O)C1CCSC1
InChIInChI=1S/C16H29NOS/c1-16(2,3)13-5-6-15(18)12(9-13)10-17(4)14-7-8-19-11-14/h12-14H,5-11H2,1-4H3
InChIKeyFECOOHYRXTZUEF-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Dimethylamino)-5-(thian-4-yl)pentan-2-one
CID 58143320
trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one
CID 10107898
2-[[(1,1-Dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one
CID 55094354
2-[[Methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one
CID 55094730
4-Propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
CID 55106493
4-Tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 62609594
4-Tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 62609758
4-Tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
CID 62613062
4-Tert-butyl-2-(thiomorpholin-4-ylmethyl)cyclohexan-1-one
CID 62613349
4-Methyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one
CID 62613356
4-Ethyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one
CID 62613357
2-[[Methyl(thiolan-3-yl)amino]methyl]cycloheptan-1-one
CID 62613519

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one (CID 62613517) is 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one is CN(CC1CC(C(C)(C)C)CCC1=O)C1CCSC1.
What is the InChIKey of 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one?
The InChIKey is FECOOHYRXTZUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS/c1-16(2,3)13-5-6-15(18)12(9-13)10-17(4)14-7-8-19-11-14/h12-14H,5-11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[methyl(thiolan-3-yl)amino]methyl]cyclohexan-1-one has a molecular weight of 283.48 g/mol, XLogP of 3.46, 3 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(thiolan-3-yl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 62613517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).