2-tert-butyl-1,3-thiazole-5-sulfonic acid

C7H11NO3S2 — CID 89435922

IUPAC2-tert-butyl-1,3-thiazole-5-sulfonic acid
SMILESCC(C)(C)c1ncc(S(=O)(=O)O)s1
InChIInChI=1S/C7H11NO3S2/c1-7(2,3)6-8-4-5(12-6)13(9,10)11/h4H,1-3H3,(H,9,10,11)
InChIKeyBKVPOTVXKOAIGX-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.69
Rot. Bonds1

About 2-tert-butyl-1,3-thiazole-5-sulfonic acid

2-tert-butyl-1,3-thiazole-5-sulfonic acid (PubChem CID 89435922) has the molecular formula C7H11NO3S2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-tert-butyl-1,3-thiazole-5-sulfonic acid.

Molecular Properties

Compound Name2-tert-butyl-1,3-thiazole-5-sulfonic acid
PubChem CID89435922
Molecular FormulaC7H11NO3S2
Molecular Weight221.30 g/mol
Exact Mass221.02
IUPAC Name2-tert-butyl-1,3-thiazole-5-sulfonic acid
SMILESCC(C)(C)c1ncc(S(=O)(=O)O)s1
InChIInChI=1S/C7H11NO3S2/c1-7(2,3)6-8-4-5(12-6)13(9,10)11/h4H,1-3H3,(H,9,10,11)
InChIKeyBKVPOTVXKOAIGX-UHFFFAOYSA-N
XLogP1.69
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.69
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

2-Methyl-1,3-thiazole-5-sulfonyl chloride
CID 53441758
2-Ethyl-1,3-thiazole-5-sulfonyl chloride
CID 55280414
2-Cyclopropyl-1,3-thiazole-5-sulfonyl chloride
CID 122163904
2-(1,1-Difluoroethyl)-1,3-thiazole-5-sulfonylchloride
CID 155973595
2-Tert-butyl-1,3-thiazole-5-sulfonyl chloride
CID 132351169
Lithium(1+) 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinate
CID 155973436
2-(Fluoromethyl)-1,3-thiazole-5-sulfonic acid
CID 88403091
2-Cyclopropyl-1,3-thiazole-5-sulfonyl fluoride
CID 125453634
2-(1,1-Difluoroethyl)-1,3-thiazole-5-sulfinic acid
CID 155973437
2-Ethyl-1,3-thiazole-5-sulfonyl fluoride
CID 165453496
2-Tert-butyl-1,3-thiazole-5-sulfonyl fluoride
CID 165477529
2-(Propan-2-yl)-1,3-thiazole-5-sulfonyl fluoride
CID 165648784

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-thiazole-5-sulfonic acid?
The IUPAC name of 2-tert-butyl-1,3-thiazole-5-sulfonic acid (CID 89435922) is 2-tert-butyl-1,3-thiazole-5-sulfonic acid.
What is the SMILES notation for 2-tert-butyl-1,3-thiazole-5-sulfonic acid?
The canonical SMILES for 2-tert-butyl-1,3-thiazole-5-sulfonic acid is CC(C)(C)c1ncc(S(=O)(=O)O)s1.
What is the InChIKey of 2-tert-butyl-1,3-thiazole-5-sulfonic acid?
The InChIKey is BKVPOTVXKOAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S2/c1-7(2,3)6-8-4-5(12-6)13(9,10)11/h4H,1-3H3,(H,9,10,11).
What are the key properties of 2-tert-butyl-1,3-thiazole-5-sulfonic acid?
2-tert-butyl-1,3-thiazole-5-sulfonic acid has a molecular weight of 221.30 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-thiazole-5-sulfonic acid is sourced from PubChem (CID 89435922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).