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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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).