(4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine

C13H22N2O3S — CID 135566823

IUPAC(4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCCCC2)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1
InChIKeyZMDVQNCMHSXAPA-NWDGAFQWSA-N
MW286.40 g/mol
LogP1.94
Rot. Bonds1

About (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine

(4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine (PubChem CID 135566823) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine.

Molecular Properties

Compound Name(4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
PubChem CID135566823
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCCCC2)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1
InChIKeyZMDVQNCMHSXAPA-NWDGAFQWSA-N
XLogP1.94
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
The IUPAC name of (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine (CID 135566823) is (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine.
What is the SMILES notation for (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
The canonical SMILES for (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine is O=S1(=O)N/C(=N/C2CCCCC2)O[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
The InChIKey is ZMDVQNCMHSXAPA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
(4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine has a molecular weight of 286.40 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine is sourced from PubChem (CID 135566823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).