4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine

C13H26N2S — CID 64568587

IUPAC4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine
SMILESCC1CN(CC2CCCCCN2)CC(C)S1
InChIInChI=1S/C13H26N2S/c1-11-8-15(9-12(2)16-11)10-13-6-4-3-5-7-14-13/h11-14H,3-10H2,1-2H3
InChIKeyIBHTUPRQRFOLHK-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.34
Rot. Bonds2

About 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine

4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine (PubChem CID 64568587) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine
PubChem CID64568587
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine
SMILESCC1CN(CC2CCCCCN2)CC(C)S1
InChIInChI=1S/C13H26N2S/c1-11-8-15(9-12(2)16-11)10-13-6-4-3-5-7-14-13/h11-14H,3-10H2,1-2H3
InChIKeyIBHTUPRQRFOLHK-UHFFFAOYSA-N
XLogP2.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 130522631
2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane
CID 114547072
3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane
CID 114240424
4-methyl-1-[[(2S)-piperidin-2-yl]methyl]piperidine
CID 7141723
(3R)-3-methyl-1-[[(2R)-piperidin-2-yl]methyl]piperidine
CID 124748585
(2R,6S)-2,6-dimethyl-4-(pyrrolidin-2-ylmethyl)morpholine
CID 17389845
(2R,6R)-2,6-dimethyl-4-[[(2S)-pyrrolidin-2-yl]methyl]morpholine
CID 28597159
2,6-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]morpholine
CID 102819326
1-(azepan-2-ylmethyl)-4-methylazepane
CID 64570778
4-[[(2R)-piperidin-2-yl]methyl]thiomorpholine
CID 28787643
(3aS,6aR)-2-[[(2S)-pyrrolidin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 142354137
2,6-dimethyl-4-[(3-methylpyrrolidin-2-yl)methyl]thiomorpholine
CID 102776044

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine?
The IUPAC name of 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine (CID 64568587) is 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine is CC1CN(CC2CCCCCN2)CC(C)S1.
What is the InChIKey of 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine?
The InChIKey is IBHTUPRQRFOLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-11-8-15(9-12(2)16-11)10-13-6-4-3-5-7-14-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine?
4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine has a molecular weight of 242.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine is sourced from PubChem (CID 64568587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).