3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate

C12H16NO3S2+ — CID 102438115

IUPAC3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate
SMILESCc1ccc2[sH+]c(C)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C12H15NO3S2/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKeyRHVVCHULMIKELS-UHFFFAOYSA-O
MW286.40 g/mol
LogP1.47
Rot. Bonds4

About 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate

3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate (PubChem CID 102438115) has the molecular formula C12H16NO3S2+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate
PubChem CID102438115
Molecular FormulaC12H16NO3S2+
Molecular Weight286.40 g/mol
Exact Mass286.06
IUPAC Name3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate
SMILESCc1ccc2[sH+]c(C)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C12H15NO3S2/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKeyRHVVCHULMIKELS-UHFFFAOYSA-O
XLogP1.47
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
CID 3146436
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3144366
4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
CID 71736336
3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate
CID 58036086
3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177444595
3-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 135777628
4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 20716923
3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
CID 87924778
dipotassium;3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfonatopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 154628138
3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid
CID 172878734

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate (CID 102438115) is 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate is Cc1ccc2[sH+]c(C)[n+](CCCS(=O)(=O)[O-])c2c1.
What is the InChIKey of 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate?
The InChIKey is RHVVCHULMIKELS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO3S2/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1.
What are the key properties of 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate?
3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate has a molecular weight of 286.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 102438115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).