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

C15H27NO3S — CID 62613854

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H27NO3S/c1-3-4-12-5-6-15(17)13(9-12)10-16(2)14-7-8-20(18,19)11-14/h12-14H,3-11H2,1-2H3
InChIKeyGYONLAJNMDRAGU-UHFFFAOYSA-N
MW301.45 g/mol
LogP1.89
Rot. Bonds5

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

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one (PubChem CID 62613854) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one
PubChem CID62613854
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H27NO3S/c1-3-4-12-5-6-15(17)13(9-12)10-16(2)14-7-8-20(18,19)11-14/h12-14H,3-11H2,1-2H3
InChIKeyGYONLAJNMDRAGU-UHFFFAOYSA-N
XLogP1.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one (CID 62613854) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CN(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one?
The InChIKey is GYONLAJNMDRAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-3-4-12-5-6-15(17)13(9-12)10-16(2)14-7-8-20(18,19)11-14/h12-14H,3-11H2,1-2H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-propylcyclohexan-1-one has a molecular weight of 301.45 g/mol, XLogP of 1.89, 5 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-propylcyclohexan-1-one is sourced from PubChem (CID 62613854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).