2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one

C13H23NO3S — CID 62613853

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H23NO3S/c1-10-3-4-13(15)11(7-10)8-14(2)12-5-6-18(16,17)9-12/h10-12H,3-9H2,1-2H3
InChIKeyCATXBWHZCFLXBO-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.11
Rot. Bonds3

About 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one (PubChem CID 62613853) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one
PubChem CID62613853
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H23NO3S/c1-10-3-4-13(15)11(7-10)8-14(2)12-5-6-18(16,17)9-12/h10-12H,3-9H2,1-2H3
InChIKeyCATXBWHZCFLXBO-UHFFFAOYSA-N
XLogP1.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-(2-methylpropyl)cyclohexanecarboxamide
CID 16269005
N-(1,1-dioxothiolan-3-yl)-N-methylcyclohexanecarboxamide
CID 18573529
4-(Dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one
CID 58143370
4-(Dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one
CID 58143472
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide
CID 7259495
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide
CID 7259496
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 7259497
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 7259498
N-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexanecarboxamide
CID 24285048
2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one
CID 55094256
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one (CID 62613853) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one is CC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one?
The InChIKey is CATXBWHZCFLXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-10-3-4-13(15)11(7-10)8-14(2)12-5-6-18(16,17)9-12/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one has a molecular weight of 273.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 62613853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).