3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

C11H12ClNO3S2 — CID 2189339

IUPAC3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H12ClNO3S2/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3
InChIKeyMMERGMYXQLSZMU-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.09
Rot. Bonds4

About 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 2189339) has the molecular formula C11H12ClNO3S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID2189339
Molecular FormulaC11H12ClNO3S2
Molecular Weight305.81 g/mol
Exact Mass304.99
IUPAC Name3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H12ClNO3S2/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3
InChIKeyMMERGMYXQLSZMU-UHFFFAOYSA-N
XLogP2.09
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.09
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

5-Chloro-2-methylbenzothiazole
CID 13873
2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium
CID 113080
5-Chloro-2-(methylthio)benzothiazole
CID 645746
2,6-Dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
CID 2827568
benzothiazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
CID 103345
benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner salt
CID 112609
2-(Ethanesulfonyl)-1,3-benzothiazole
CID 17428
benzothiazolium, 3-(3-sulfopropyl)-2-((3-sulfopropyl)thio)-, inner salt
CID 2827570
2-(Benzenesulfonylmethyl)-1,3-benzothiazole
CID 2384408
3-Ethyl-2-(2-methylsulfanyl-propenyl)-benzothiazol-3-ium
CID 11958739
2-Methyl-3-(3-sulphonatopropyl)benzothiazolium
CID 91839
2,5-Dichloro-1,3-benzothiazole
CID 13314816

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (CID 2189339) is 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is MMERGMYXQLSZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S2/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 305.81 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 2189339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).