4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide

C8H16NO2S+ — CID 59019154

IUPAC4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide
SMILESC=CC[N+]1(C)CCS(=O)(=O)CC1
InChIInChI=1S/C8H16NO2S/c1-3-4-9(2)5-7-12(10,11)8-6-9/h3H,1,4-8H2,2H3/q+1
InChIKeyNEAYOVREIAWXAV-UHFFFAOYSA-N
MW190.29 g/mol
LogP0.05
Rot. Bonds2

About 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide

4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide (PubChem CID 59019154) has the molecular formula C8H16NO2S+ and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide
PubChem CID59019154
Molecular FormulaC8H16NO2S+
Molecular Weight190.29 g/mol
Exact Mass190.09
IUPAC Name4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide
SMILESC=CC[N+]1(C)CCS(=O)(=O)CC1
InChIInChI=1S/C8H16NO2S/c1-3-4-9(2)5-7-12(10,11)8-6-9/h3H,1,4-8H2,2H3/q+1
InChIKeyNEAYOVREIAWXAV-UHFFFAOYSA-N
XLogP0.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide?
The IUPAC name of 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide (CID 59019154) is 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide.
What is the SMILES notation for 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide?
The canonical SMILES for 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide is C=CC[N+]1(C)CCS(=O)(=O)CC1.
What is the InChIKey of 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide?
The InChIKey is NEAYOVREIAWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO2S/c1-3-4-9(2)5-7-12(10,11)8-6-9/h3H,1,4-8H2,2H3/q+1.
What are the key properties of 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide?
4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide has a molecular weight of 190.29 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide is sourced from PubChem (CID 59019154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).