2-propyl-1,3-benzothiazole-5-sulfonic acid

C10H11NO3S2 — CID 86583204

IUPAC2-propyl-1,3-benzothiazole-5-sulfonic acid
SMILESCCCc1nc2cc(S(=O)(=O)O)ccc2s1
InChIInChI=1S/C10H11NO3S2/c1-2-3-10-11-8-6-7(16(12,13)14)4-5-9(8)15-10/h4-6H,2-3H2,1H3,(H,12,13,14)
InChIKeyBSMYJPXUPXISKA-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.50
Rot. Bonds3

About 2-propyl-1,3-benzothiazole-5-sulfonic acid

2-propyl-1,3-benzothiazole-5-sulfonic acid (PubChem CID 86583204) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-propyl-1,3-benzothiazole-5-sulfonic acid.

Molecular Properties

Compound Name2-propyl-1,3-benzothiazole-5-sulfonic acid
PubChem CID86583204
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name2-propyl-1,3-benzothiazole-5-sulfonic acid
SMILESCCCc1nc2cc(S(=O)(=O)O)ccc2s1
InChIInChI=1S/C10H11NO3S2/c1-2-3-10-11-8-6-7(16(12,13)14)4-5-9(8)15-10/h4-6H,2-3H2,1H3,(H,12,13,14)
InChIKeyBSMYJPXUPXISKA-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
1-[(2-propyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 142666309
2-butyl-5-iodo-1,3-benzothiazole
CID 166963471
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
1-(2-ethyl-1,3-benzothiazol-5-yl)ethanone
CID 84673454
2,4,6-trimethyl-N-(2-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 30152738
5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid
CID 87614576
3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106904
6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole
CID 173058590
(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
CID 174833432
2-ethylbenzene-1,4-disulfonic acid
CID 57045221

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-benzothiazole-5-sulfonic acid?
The IUPAC name of 2-propyl-1,3-benzothiazole-5-sulfonic acid (CID 86583204) is 2-propyl-1,3-benzothiazole-5-sulfonic acid.
What is the SMILES notation for 2-propyl-1,3-benzothiazole-5-sulfonic acid?
The canonical SMILES for 2-propyl-1,3-benzothiazole-5-sulfonic acid is CCCc1nc2cc(S(=O)(=O)O)ccc2s1.
What is the InChIKey of 2-propyl-1,3-benzothiazole-5-sulfonic acid?
The InChIKey is BSMYJPXUPXISKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-2-3-10-11-8-6-7(16(12,13)14)4-5-9(8)15-10/h4-6H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 2-propyl-1,3-benzothiazole-5-sulfonic acid?
2-propyl-1,3-benzothiazole-5-sulfonic acid has a molecular weight of 257.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3-benzothiazole-5-sulfonic acid is sourced from PubChem (CID 86583204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).