4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane

C11H22N2OS — CID 66419967

IUPAC4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane
SMILESC1COCCN(CCC2CSCCN2)C1
InChIInChI=1S/C11H22N2OS/c1-4-13(6-8-14-7-1)5-2-11-10-15-9-3-12-11/h11-12H,1-10H2
InChIKeyCWRZWMOHHUCWNV-UHFFFAOYSA-N
MW230.38 g/mol
LogP0.80
Rot. Bonds3

About 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane

4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane (PubChem CID 66419967) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane
PubChem CID66419967
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane
SMILESC1COCCN(CCC2CSCCN2)C1
InChIInChI=1S/C11H22N2OS/c1-4-13(6-8-14-7-1)5-2-11-10-15-9-3-12-11/h11-12H,1-10H2
InChIKeyCWRZWMOHHUCWNV-UHFFFAOYSA-N
XLogP0.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
The IUPAC name of 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane (CID 66419967) is 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
The canonical SMILES for 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane is C1COCCN(CCC2CSCCN2)C1.
What is the InChIKey of 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
The InChIKey is CWRZWMOHHUCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-4-13(6-8-14-7-1)5-2-11-10-15-9-3-12-11/h11-12H,1-10H2.
What are the key properties of 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane has a molecular weight of 230.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane is sourced from PubChem (CID 66419967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).