4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine

C13H19NO3S — CID 91185321

IUPAC4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine
SMILESCC1(C)C=CC=CC(S(=O)(=O)N2CCOCC2)=C1
InChIInChI=1S/C13H19NO3S/c1-13(2)6-4-3-5-12(11-13)18(15,16)14-7-9-17-10-8-14/h3-6,11H,7-10H2,1-2H3
InChIKeyTWIVFRIBQUJFSU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.68
Rot. Bonds2

About 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine

4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine (PubChem CID 91185321) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine
PubChem CID91185321
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine
SMILESCC1(C)C=CC=CC(S(=O)(=O)N2CCOCC2)=C1
InChIInChI=1S/C13H19NO3S/c1-13(2)6-4-3-5-12(11-13)18(15,16)14-7-9-17-10-8-14/h3-6,11H,7-10H2,1-2H3
InChIKeyTWIVFRIBQUJFSU-UHFFFAOYSA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-ethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine
CID 143420185
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)sulfonylpiperidin-4-ol
CID 143885509
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol
CID 175459395
4-(3-bromo-2,4,6-trimethylphenyl)sulfonylmorpholine
CID 7731309
4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine
CID 91759027
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
propan-2-yl morpholine-4-sulfonate
CID 58928705
4-(1,4-difluorocyclohexa-2,4-dien-1-yl)sulfonylmorpholine
CID 173250684
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
The IUPAC name of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine (CID 91185321) is 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine.
What is the SMILES notation for 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
The canonical SMILES for 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine is CC1(C)C=CC=CC(S(=O)(=O)N2CCOCC2)=C1.
What is the InChIKey of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
The InChIKey is TWIVFRIBQUJFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2)6-4-3-5-12(11-13)18(15,16)14-7-9-17-10-8-14/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine?
4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine has a molecular weight of 269.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)sulfonylmorpholine is sourced from PubChem (CID 91185321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).