8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

C15H28N2O3S — CID 102884251

IUPAC8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1CS(=O)(=O)CCN1CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C15H28N2O3S/c1-11-9-21(18,19)8-6-17(11)10-15(16)12-5-4-7-20-13(12)14(15,2)3/h11-13H,4-10,16H2,1-3H3
InChIKeyDMLREQJFUODDSZ-UHFFFAOYSA-N
MW316.47 g/mol
LogP0.64
Rot. Bonds2

About 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 102884251) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID102884251
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1CS(=O)(=O)CCN1CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C15H28N2O3S/c1-11-9-21(18,19)8-6-17(11)10-15(16)12-5-4-7-20-13(12)14(15,2)3/h11-13H,4-10,16H2,1-3H3
InChIKeyDMLREQJFUODDSZ-UHFFFAOYSA-N
XLogP0.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(1,1-dioxothian-3-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862681
N-(1,1-dioxothian-4-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864190
8-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 66212342
3-Ethoxy-2,2-dimethyl-1-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutan-1-amine
CID 102884187
7,7-Dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 102884250
7-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 105562111
8,8-Dimethyl-7-(thiomorpholin-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 113654348
8,8-Dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947262
7-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947301
7-[[(1,1-Dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947338
8,8-Dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947497
8,8-Dimethyl-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947636

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 102884251) is 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is CC1CS(=O)(=O)CCN1CC1(N)C2CCCOC2C1(C)C.
What is the InChIKey of 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is DMLREQJFUODDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-11-9-21(18,19)8-6-17(11)10-15(16)12-5-4-7-20-13(12)14(15,2)3/h11-13H,4-10,16H2,1-3H3.
What are the key properties of 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 316.47 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 102884251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).