N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine

C4H8N2O2S2 — CID 137197454

IUPACN-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine
SMILESC/N=C1/NS(=O)(=O)CCS1
InChIInChI=1S/C4H8N2O2S2/c1-5-4-6-10(7,8)3-2-9-4/h2-3H2,1H3,(H,5,6)
InChIKeyJPYWUKONHUORSE-UHFFFAOYSA-N
MW180.25 g/mol
LogP-0.36
Rot. Bonds

About N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine

N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine (PubChem CID 137197454) has the molecular formula C4H8N2O2S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine
PubChem CID137197454
Molecular FormulaC4H8N2O2S2
Molecular Weight180.25 g/mol
Exact Mass180.00
IUPAC NameN-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine
SMILESC/N=C1/NS(=O)(=O)CCS1
InChIInChI=1S/C4H8N2O2S2/c1-5-4-6-10(7,8)3-2-9-4/h2-3H2,1H3,(H,5,6)
InChIKeyJPYWUKONHUORSE-UHFFFAOYSA-N
XLogP-0.36
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.36
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-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine?
The IUPAC name of N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine (CID 137197454) is N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine.
What is the SMILES notation for N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine?
The canonical SMILES for N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine is C/N=C1/NS(=O)(=O)CCS1.
What is the InChIKey of N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine?
The InChIKey is JPYWUKONHUORSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S2/c1-5-4-6-10(7,8)3-2-9-4/h2-3H2,1H3,(H,5,6).
What are the key properties of N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine?
N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine has a molecular weight of 180.25 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-1,4,2-dithiazinan-3-imine is sourced from PubChem (CID 137197454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).