3-methyl-2,2-dioxidothiazinan-2-ium

C5H10NO2S- — CID 90011884

IUPAC3-methyl-2,2-dioxidothiazinan-2-ium
SMILESCC1CCCS[N+]1([O-])[O-]
InChIInChI=1S/C5H10NO2S/c1-5-3-2-4-9-6(5,7)8/h5H,2-4H2,1H3/q-1
InChIKeyIUWKUDYYQUWSKD-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.63
Rot. Bonds

About 3-methyl-2,2-dioxidothiazinan-2-ium

3-methyl-2,2-dioxidothiazinan-2-ium (PubChem CID 90011884) has the molecular formula C5H10NO2S- and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-methyl-2,2-dioxidothiazinan-2-ium.

Molecular Properties

Compound Name3-methyl-2,2-dioxidothiazinan-2-ium
PubChem CID90011884
Molecular FormulaC5H10NO2S-
Molecular Weight148.21 g/mol
Exact Mass148.04
IUPAC Name3-methyl-2,2-dioxidothiazinan-2-ium
SMILESCC1CCCS[N+]1([O-])[O-]
InChIInChI=1S/C5H10NO2S/c1-5-3-2-4-9-6(5,7)8/h5H,2-4H2,1H3/q-1
InChIKeyIUWKUDYYQUWSKD-UHFFFAOYSA-N
XLogP1.63
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-dioxidothiazinan-2-ium?
The IUPAC name of 3-methyl-2,2-dioxidothiazinan-2-ium (CID 90011884) is 3-methyl-2,2-dioxidothiazinan-2-ium.
What is the SMILES notation for 3-methyl-2,2-dioxidothiazinan-2-ium?
The canonical SMILES for 3-methyl-2,2-dioxidothiazinan-2-ium is CC1CCCS[N+]1([O-])[O-].
What is the InChIKey of 3-methyl-2,2-dioxidothiazinan-2-ium?
The InChIKey is IUWKUDYYQUWSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO2S/c1-5-3-2-4-9-6(5,7)8/h5H,2-4H2,1H3/q-1.
What are the key properties of 3-methyl-2,2-dioxidothiazinan-2-ium?
3-methyl-2,2-dioxidothiazinan-2-ium has a molecular weight of 148.21 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-dioxidothiazinan-2-ium is sourced from PubChem (CID 90011884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).