3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine

C13H26N2S — CID 66420942

IUPAC3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine
SMILESCC1CCCN(CCC2CSCCN2)CC1
InChIInChI=1S/C13H26N2S/c1-12-3-2-7-15(8-4-12)9-5-13-11-16-10-6-14-13/h12-14H,2-11H2,1H3
InChIKeyUZHPYKLXIHKYJY-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.20
Rot. Bonds3

About 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine

3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine (PubChem CID 66420942) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine.

Molecular Properties

Compound Name3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine
PubChem CID66420942
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine
SMILESCC1CCCN(CCC2CSCCN2)CC1
InChIInChI=1S/C13H26N2S/c1-12-3-2-7-15(8-4-12)9-5-13-11-16-10-6-14-13/h12-14H,2-11H2,1H3
InChIKeyUZHPYKLXIHKYJY-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine?
The IUPAC name of 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine (CID 66420942) is 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine.
What is the SMILES notation for 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine?
The canonical SMILES for 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine is CC1CCCN(CCC2CSCCN2)CC1.
What is the InChIKey of 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine?
The InChIKey is UZHPYKLXIHKYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-12-3-2-7-15(8-4-12)9-5-13-11-16-10-6-14-13/h12-14H,2-11H2,1H3.
What are the key properties of 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine?
3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine has a molecular weight of 242.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylazepan-1-yl)ethyl]thiomorpholine is sourced from PubChem (CID 66420942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).