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

C15H27NOS — CID 62704880

IUPAC2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CN(C)C2CCSC2)C1
InChIInChI=1S/C15H27NOS/c1-11(2)12-4-5-15(17)13(8-12)9-16(3)14-6-7-18-10-14/h11-14H,4-10H2,1-3H3
InChIKeyXGHHRPFYKVTQOC-UHFFFAOYSA-N
MW269.45 g/mol
LogP3.07
Rot. Bonds4

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

2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 62704880) 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-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID62704880
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CN(C)C2CCSC2)C1
InChIInChI=1S/C15H27NOS/c1-11(2)12-4-5-15(17)13(8-12)9-16(3)14-6-7-18-10-14/h11-14H,4-10H2,1-3H3
InChIKeyXGHHRPFYKVTQOC-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one (CID 62704880) is 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(CN(C)C2CCSC2)C1.
What is the InChIKey of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is XGHHRPFYKVTQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-11(2)12-4-5-15(17)13(8-12)9-16(3)14-6-7-18-10-14/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one?
2-[[methyl(thiolan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 269.45 g/mol, XLogP of 3.07, 4 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-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 62704880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).