4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide

C8H14N3O4S2+ — CID 126509117

IUPAC4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESC[n+]1ccn(S(=O)(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C8H14N3O4S2/c1-9-2-3-11(8-9)17(14,15)10-4-6-16(12,13)7-5-10/h2-3,8H,4-7H2,1H3/q+1
InChIKeyYFASEKLFULNXPE-UHFFFAOYSA-N
MW280.35 g/mol
LogP-1.86
Rot. Bonds2

About 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide

4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide (PubChem CID 126509117) has the molecular formula C8H14N3O4S2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
PubChem CID126509117
Molecular FormulaC8H14N3O4S2+
Molecular Weight280.35 g/mol
Exact Mass280.04
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESC[n+]1ccn(S(=O)(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C8H14N3O4S2/c1-9-2-3-11(8-9)17(14,15)10-4-6-16(12,13)7-5-10/h2-3,8H,4-7H2,1H3/q+1
InChIKeyYFASEKLFULNXPE-UHFFFAOYSA-N
XLogP-1.86
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide (CID 126509117) is 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide is C[n+]1ccn(S(=O)(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is YFASEKLFULNXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O4S2/c1-9-2-3-11(8-9)17(14,15)10-4-6-16(12,13)7-5-10/h2-3,8H,4-7H2,1H3/q+1.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide?
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 280.35 g/mol, XLogP of -1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 126509117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).