4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide

C11H22N2O3S — CID 114083521

IUPAC4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(CCC2COCCN2)CC1
InChIInChI=1S/C11H22N2O3S/c14-17(15)8-1-4-13(6-9-17)5-2-11-10-16-7-3-12-11/h11-12H,1-10H2
InChIKeyOZWJYGAHJIWEIC-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.51
Rot. Bonds3

About 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide

4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 114083521) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide
PubChem CID114083521
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(CCC2COCCN2)CC1
InChIInChI=1S/C11H22N2O3S/c14-17(15)8-1-4-13(6-9-17)5-2-11-10-16-7-3-12-11/h11-12H,1-10H2
InChIKeyOZWJYGAHJIWEIC-UHFFFAOYSA-N
XLogP-0.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide (CID 114083521) is 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCN(CCC2COCCN2)CC1.
What is the InChIKey of 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is OZWJYGAHJIWEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c14-17(15)8-1-4-13(6-9-17)5-2-11-10-16-7-3-12-11/h11-12H,1-10H2.
What are the key properties of 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide?
4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 262.37 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-3-ylethyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 114083521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).