3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate

C16H23NO4S3 — CID 171672440

About 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate

3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate (PubChem CID 171672440) has the molecular formula C16H23NO4S3 and a molecular weight of 389.56 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate.

Molecular Properties

• Compound Name: 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
• PubChem CID: 171672440
• Molecular Formula: C16H23NO4S3
• Molecular Weight: 389.56 g/mol
• Exact Mass: 389.08
• IUPAC Name: 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
• SMILES: CC/C(=C/c1sc2ccc(C)cc2[n+]1CC)SC.COS(=O)(=O)[O-]
• InChI: InChI=1S/C15H20NS2.CH4O4S/c1-5-12(17-4)10-15-16(6-2)13-9-11(3)7-8-14(13)18-15;1-5-6(2,3)4/h7-10H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b12-10-
• InChIKey: WZVYYFKPQGSKDT-BBJSDXRSSA-M
• XLogP: 3.72
• TPSA: 70.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?

The IUPAC name of 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate (CID 171672440) is 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate.

What is the SMILES notation for 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?

The canonical SMILES for 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate is CC/C(=C/c1sc2ccc(C)cc2[n+]1CC)SC.COS(=O)(=O)[O-].

What is the InChIKey of 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?

The InChIKey is WZVYYFKPQGSKDT-BBJSDXRSSA-M. The full InChI is InChI=1S/C15H20NS2.CH4O4S/c1-5-12(17-4)10-15-16(6-2)13-9-11(3)7-8-14(13)18-15;1-5-6(2,3)4/h7-10H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b12-10-;.

What are the key properties of 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?

3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate has a molecular weight of 389.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate is sourced from PubChem (CID 171672440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).