3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine

C12H18N2O3S — CID 143496626

IUPAC3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine
SMILESCN(C)S(=O)NCC1COC2=CCC=CC=C2O1
InChIInChI=1S/C12H18N2O3S/c1-14(2)18(15)13-8-10-9-16-11-6-4-3-5-7-12(11)17-10/h3,5-7,10,13H,4,8-9H2,1-2H3
InChIKeyLFFFOCYLICMUKR-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.86
Rot. Bonds4

About 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine

3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine (PubChem CID 143496626) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine.

Molecular Properties

Compound Name3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine
PubChem CID143496626
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine
SMILESCN(C)S(=O)NCC1COC2=CCC=CC=C2O1
InChIInChI=1S/C12H18N2O3S/c1-14(2)18(15)13-8-10-9-16-11-6-4-3-5-7-12(11)17-10/h3,5-7,10,13H,4,8-9H2,1-2H3
InChIKeyLFFFOCYLICMUKR-UHFFFAOYSA-N
XLogP0.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine?
The IUPAC name of 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine (CID 143496626) is 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine.
What is the SMILES notation for 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine?
The canonical SMILES for 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine is CN(C)S(=O)NCC1COC2=CCC=CC=C2O1.
What is the InChIKey of 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine?
The InChIKey is LFFFOCYLICMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-14(2)18(15)13-8-10-9-16-11-6-4-3-5-7-12(11)17-10/h3,5-7,10,13H,4,8-9H2,1-2H3.
What are the key properties of 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine?
3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine has a molecular weight of 270.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylsulfinamoylamino)methyl]-3,8-dihydro-2H-cyclohepta[b][1,4]dioxine is sourced from PubChem (CID 143496626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).