4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine

C13H19NO3S — CID 143420185

IUPAC4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine
SMILESCCC1=CCC=C(S(=O)(=O)N2CCOCC2)C=C1
InChIInChI=1S/C13H19NO3S/c1-2-12-4-3-5-13(7-6-12)18(15,16)14-8-10-17-11-9-14/h4-7H,2-3,8-11H2,1H3
InChIKeyMOSBNKPCQTYUAX-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.83
Rot. Bonds3

About 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine

4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine (PubChem CID 143420185) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine
PubChem CID143420185
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine
SMILESCCC1=CCC=C(S(=O)(=O)N2CCOCC2)C=C1
InChIInChI=1S/C13H19NO3S/c1-2-12-4-3-5-13(7-6-12)18(15,16)14-8-10-17-11-9-14/h4-7H,2-3,8-11H2,1H3
InChIKeyMOSBNKPCQTYUAX-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
The IUPAC name of 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine (CID 143420185) is 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine.
What is the SMILES notation for 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
The canonical SMILES for 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine is CCC1=CCC=C(S(=O)(=O)N2CCOCC2)C=C1.
What is the InChIKey of 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
The InChIKey is MOSBNKPCQTYUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-12-4-3-5-13(7-6-12)18(15,16)14-8-10-17-11-9-14/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine has a molecular weight of 269.37 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine is sourced from PubChem (CID 143420185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).