3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate

C14H19NO4S3 — CID 11958739

IUPAC3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCC[n+]1c(/C=C(\C)SC)sc2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C13H16NS2.CH4O4S/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b10-9+;
InChIKeyZCSKTZQGRNBZTP-RRABGKBLSA-M
MW361.51 g/mol
LogP3.03
Rot. Bonds4

About 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate

3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate (PubChem CID 11958739) has the molecular formula C14H19NO4S3 and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
PubChem CID11958739
Molecular FormulaC14H19NO4S3
Molecular Weight361.51 g/mol
Exact Mass361.05
IUPAC Name3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCC[n+]1c(/C=C(\C)SC)sc2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C13H16NS2.CH4O4S/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b10-9+;
InChIKeyZCSKTZQGRNBZTP-RRABGKBLSA-M
XLogP3.03
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?
The IUPAC name of 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate (CID 11958739) is 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate.
What is the SMILES notation for 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?
The canonical SMILES for 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate is CC[n+]1c(/C=C(\C)SC)sc2ccccc21.COS(=O)(=O)[O-].
What is the InChIKey of 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?
The InChIKey is ZCSKTZQGRNBZTP-RRABGKBLSA-M. The full InChI is InChI=1S/C13H16NS2.CH4O4S/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b10-9+;.
What are the key properties of 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate?
3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate has a molecular weight of 361.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate is sourced from PubChem (CID 11958739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).