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

C14H25NO3S — CID 55094354

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO3S/c1-3-11-4-5-14(16)12(8-11)9-15(2)13-6-7-19(17,18)10-13/h11-13H,3-10H2,1-2H3
InChIKeyDVLWZCBCRCRLDJ-UHFFFAOYSA-N
MW287.42 g/mol
LogP1.50
Rot. Bonds4

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

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one (PubChem CID 55094354) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one
PubChem CID55094354
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO3S/c1-3-11-4-5-14(16)12(8-11)9-15(2)13-6-7-19(17,18)10-13/h11-13H,3-10H2,1-2H3
InChIKeyDVLWZCBCRCRLDJ-UHFFFAOYSA-N
XLogP1.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.50
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-[[Methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one
CID 55094730
2-[(1-Oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one
CID 55094878

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one (CID 55094354) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one?
The InChIKey is DVLWZCBCRCRLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-3-11-4-5-14(16)12(8-11)9-15(2)13-6-7-19(17,18)10-13/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-ethylcyclohexan-1-one has a molecular weight of 287.42 g/mol, XLogP of 1.50, 4 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-ethylcyclohexan-1-one is sourced from PubChem (CID 55094354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).