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

C14H26N2O3S — CID 114947301

IUPAC7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C2OCCCC2C1(N)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-13(2)12-11(4-3-7-19-12)14(13,15)10-16-5-8-20(17,18)9-6-16/h11-12H,3-10,15H2,1-2H3
InChIKeySTOBUTXTDFJMEI-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.25
Rot. Bonds2

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

7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947301) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947301
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C2OCCCC2C1(N)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-13(2)12-11(4-3-7-19-12)14(13,15)10-16-5-8-20(17,18)9-6-16/h11-12H,3-10,15H2,1-2H3
InChIKeySTOBUTXTDFJMEI-UHFFFAOYSA-N
XLogP0.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947301) is 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C2OCCCC2C1(N)CN1CCS(=O)(=O)CC1.
What is the InChIKey of 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is STOBUTXTDFJMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-13(2)12-11(4-3-7-19-12)14(13,15)10-16-5-8-20(17,18)9-6-16/h11-12H,3-10,15H2,1-2H3.
What are the key properties of 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 302.44 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).