2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one

C15H27NOS — CID 55094730

IUPAC2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN(C)C2CCSC2)C1
InChIInChI=1S/C15H27NOS/c1-3-4-12-5-6-15(17)13(9-12)10-16(2)14-7-8-18-11-14/h12-14H,3-11H2,1-2H3
InChIKeyBEXHCSVJCCTKCV-UHFFFAOYSA-N
MW269.45 g/mol
LogP3.21
Rot. Bonds5

About 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one

2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one (PubChem CID 55094730) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one
PubChem CID55094730
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN(C)C2CCSC2)C1
InChIInChI=1S/C15H27NOS/c1-3-4-12-5-6-15(17)13(9-12)10-16(2)14-7-8-18-11-14/h12-14H,3-11H2,1-2H3
InChIKeyBEXHCSVJCCTKCV-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one (CID 55094730) is 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CN(C)C2CCSC2)C1.
What is the InChIKey of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one?
The InChIKey is BEXHCSVJCCTKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-3-4-12-5-6-15(17)13(9-12)10-16(2)14-7-8-18-11-14/h12-14H,3-11H2,1-2H3.
What are the key properties of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one?
2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one has a molecular weight of 269.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one is sourced from PubChem (CID 55094730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).