4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine

C9H18N2O2S2 — CID 136933241

IUPAC4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\CCS(C)(=O)=O)N1
InChIInChI=1S/C9H18N2O2S2/c1-3-8-4-6-14-9(11-8)10-5-7-15(2,12)13/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyCRUNUOJVUJFVJN-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.89
Rot. Bonds4

About 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine

4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine (PubChem CID 136933241) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine
PubChem CID136933241
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\CCS(C)(=O)=O)N1
InChIInChI=1S/C9H18N2O2S2/c1-3-8-4-6-14-9(11-8)10-5-7-15(2,12)13/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyCRUNUOJVUJFVJN-UHFFFAOYSA-N
XLogP0.89
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.89
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 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine (CID 136933241) is 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine is CCC1CCS/C(=N\CCS(C)(=O)=O)N1.
What is the InChIKey of 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine?
The InChIKey is CRUNUOJVUJFVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-3-8-4-6-14-9(11-8)10-5-7-15(2,12)13/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine?
4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine has a molecular weight of 250.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-methylsulfonylethyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136933241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).