2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one

C12H21NO3S — CID 55094256

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H21NO3S/c1-10-2-3-12(14)11(8-10)9-13-4-6-17(15,16)7-5-13/h10-11H,2-9H2,1H3
InChIKeyRTIXMFRAKQUBJC-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.72
Rot. Bonds2

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one (PubChem CID 55094256) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one
PubChem CID55094256
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H21NO3S/c1-10-2-3-12(14)11(8-10)9-13-4-6-17(15,16)7-5-13/h10-11H,2-9H2,1H3
InChIKeyRTIXMFRAKQUBJC-UHFFFAOYSA-N
XLogP0.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylpiperidin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 62612344
2-[(4-cyclopentylpiperazin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 62612244
4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclohexan-1-one
CID 66370991
4-methyl-2-[(2-methylmorpholin-4-yl)methyl]cyclohexan-1-one
CID 62613668
2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 131031632
2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-4-methylcyclohexan-1-one
CID 82691234
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 63634778
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one
CID 55094446
4-methyl-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 63171111
4-methyl-2-[(3-methylmorpholin-4-yl)methyl]cyclohexan-1-one
CID 62612861
2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one
CID 104691871
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62616797

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one (CID 55094256) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one is CC1CCC(=O)C(CN2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one?
The InChIKey is RTIXMFRAKQUBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-10-2-3-12(14)11(8-10)9-13-4-6-17(15,16)7-5-13/h10-11H,2-9H2,1H3.
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one has a molecular weight of 259.37 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 55094256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).