(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid

C10H11NO3S2 — CID 174833432

IUPAC(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
SMILESCCc1nc2ccc(CS(=O)(=O)O)cc2s1
InChIInChI=1S/C10H11NO3S2/c1-2-10-11-8-4-3-7(5-9(8)15-10)6-16(12,13)14/h3-5H,2,6H2,1H3,(H,12,13,14)
InChIKeyIKJWGBMIUPHVSH-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.25
Rot. Bonds3

About (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid

(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid (PubChem CID 174833432) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid.

Molecular Properties

Compound Name(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
PubChem CID174833432
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
SMILESCCc1nc2ccc(CS(=O)(=O)O)cc2s1
InChIInChI=1S/C10H11NO3S2/c1-2-10-11-8-4-3-7(5-9(8)15-10)6-16(12,13)14/h3-5H,2,6H2,1H3,(H,12,13,14)
InChIKeyIKJWGBMIUPHVSH-UHFFFAOYSA-N
XLogP2.25
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017
2,6-bis(2-methylpropyl)-1,3-benzothiazole
CID 58138489
6-tert-butyl-2-ethyl-1,3-benzothiazole;ethane
CID 142320199
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
CID 175304465
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594199
1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
CID 117407876

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid?
The IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid (CID 174833432) is (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid.
What is the SMILES notation for (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid?
The canonical SMILES for (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid is CCc1nc2ccc(CS(=O)(=O)O)cc2s1.
What is the InChIKey of (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid?
The InChIKey is IKJWGBMIUPHVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-2-10-11-8-4-3-7(5-9(8)15-10)6-16(12,13)14/h3-5H,2,6H2,1H3,(H,12,13,14).
What are the key properties of (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid?
(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid has a molecular weight of 257.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid is sourced from PubChem (CID 174833432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).