4-methyl-2-(1-methylazepan-3-yl)thiomorpholine

C12H24N2S — CID 123364400

IUPAC4-methyl-2-(1-methylazepan-3-yl)thiomorpholine
SMILESCN1CCCCC(C2CN(C)CCS2)C1
InChIInChI=1S/C12H24N2S/c1-13-6-4-3-5-11(9-13)12-10-14(2)7-8-15-12/h11-12H,3-10H2,1-2H3
InChIKeyFXQSSZUMJGCLBS-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.77
Rot. Bonds1

About 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine

4-methyl-2-(1-methylazepan-3-yl)thiomorpholine (PubChem CID 123364400) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine.

Molecular Properties

Compound Name4-methyl-2-(1-methylazepan-3-yl)thiomorpholine
PubChem CID123364400
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4-methyl-2-(1-methylazepan-3-yl)thiomorpholine
SMILESCN1CCCCC(C2CN(C)CCS2)C1
InChIInChI=1S/C12H24N2S/c1-13-6-4-3-5-11(9-13)12-10-14(2)7-8-15-12/h11-12H,3-10H2,1-2H3
InChIKeyFXQSSZUMJGCLBS-UHFFFAOYSA-N
XLogP1.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine?
The IUPAC name of 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine (CID 123364400) is 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine.
What is the SMILES notation for 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine?
The canonical SMILES for 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine is CN1CCCCC(C2CN(C)CCS2)C1.
What is the InChIKey of 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine?
The InChIKey is FXQSSZUMJGCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-13-6-4-3-5-11(9-13)12-10-14(2)7-8-15-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine?
4-methyl-2-(1-methylazepan-3-yl)thiomorpholine has a molecular weight of 228.40 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-methylazepan-3-yl)thiomorpholine is sourced from PubChem (CID 123364400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).