N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine

C12H20N2O3S — CID 136941789

IUPACN-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCCC2)OC2CCCCC21
InChIInChI=1S/C12H20N2O3S/c15-18(16)11-8-4-3-7-10(11)17-12(14-18)13-9-5-1-2-6-9/h9-11H,1-8H2,(H,13,14)
InChIKeyUUDODEZLLNVTQW-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.55
Rot. Bonds1

About N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine

N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine (PubChem CID 136941789) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine.

Molecular Properties

Compound NameN-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
PubChem CID136941789
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCCC2)OC2CCCCC21
InChIInChI=1S/C12H20N2O3S/c15-18(16)11-8-4-3-7-10(11)17-12(14-18)13-9-5-1-2-6-9/h9-11H,1-8H2,(H,13,14)
InChIKeyUUDODEZLLNVTQW-UHFFFAOYSA-N
XLogP1.55
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.55
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 N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
The IUPAC name of N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine (CID 136941789) is N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine.
What is the SMILES notation for N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
The canonical SMILES for N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine is O=S1(=O)N/C(=N/C2CCCC2)OC2CCCCC21.
What is the InChIKey of N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
The InChIKey is UUDODEZLLNVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-18(16)11-8-4-3-7-10(11)17-12(14-18)13-9-5-1-2-6-9/h9-11H,1-8H2,(H,13,14).
What are the key properties of N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine?
N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine has a molecular weight of 272.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine is sourced from PubChem (CID 136941789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).