7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one

C13H24N2OS — CID 22985312

IUPAC7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)N(CC2CCCS2)C1=O
InChIInChI=1S/C13H24N2OS/c1-10-5-3-7-12(14-2)13(16)15(10)9-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3
InChIKeyVPBSNGOWNKXBOE-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.87
Rot. Bonds3

About 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one

7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one (PubChem CID 22985312) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one
PubChem CID22985312
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)N(CC2CCCS2)C1=O
InChIInChI=1S/C13H24N2OS/c1-10-5-3-7-12(14-2)13(16)15(10)9-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3
InChIKeyVPBSNGOWNKXBOE-UHFFFAOYSA-N
XLogP1.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one?
The IUPAC name of 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one (CID 22985312) is 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one?
The canonical SMILES for 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one is CNC1CCCC(C)N(CC2CCCS2)C1=O.
What is the InChIKey of 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one?
The InChIKey is VPBSNGOWNKXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-10-5-3-7-12(14-2)13(16)15(10)9-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one?
7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one has a molecular weight of 256.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 22985312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).