3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

C12H15NO3S2 — CID 2827568

IUPAC3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)[O-]
InChIInChI=1S/C12H15NO3S2/c1-9-4-5-11-12(8-9)17-10(2)13(11)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBSYDQFCXERHXKZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.74
Rot. Bonds4

About 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 2827568) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID2827568
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)[O-]
InChIInChI=1S/C12H15NO3S2/c1-9-4-5-11-12(8-9)17-10(2)13(11)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBSYDQFCXERHXKZ-UHFFFAOYSA-N
XLogP1.74
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid
CID 162569
2-(Allylsulfonyl)benzothiazole
CID 701066
4-(6-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 46207983
2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium
CID 113080
Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
CID 22489
Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
CID 41464
Styryl 7
CID 1549069

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (CID 2827568) is 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is Cc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is BSYDQFCXERHXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-9-4-5-11-12(8-9)17-10(2)13(11)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 285.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 2827568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).