5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid

C12H21NO3S2 — CID 154385337

IUPAC5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid
SMILESCCCCC(CC)Cc1sc(S(=O)(=O)O)nc1C
InChIInChI=1S/C12H21NO3S2/c1-4-6-7-10(5-2)8-11-9(3)13-12(17-11)18(14,15)16/h10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyFOZFNZOREUDDMS-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.46
Rot. Bonds7

About 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid

5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid (PubChem CID 154385337) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid.

Molecular Properties

Compound Name5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid
PubChem CID154385337
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid
SMILESCCCCC(CC)Cc1sc(S(=O)(=O)O)nc1C
InChIInChI=1S/C12H21NO3S2/c1-4-6-7-10(5-2)8-11-9(3)13-12(17-11)18(14,15)16/h10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyFOZFNZOREUDDMS-UHFFFAOYSA-N
XLogP3.46
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.46
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

3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
6-ethyldecane-4-sulfonic acid
CID 142743561
3-ethyl-1-(3-ethylheptylsulfonyl)heptane
CID 57030599
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)heptan-1-ol
CID 104769579
2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603
dihydroxy(oxo)phosphanium;3-ethylheptane
CID 88713628
14-ethyloctadecyl hydrogen sulfate
CID 139778454
2-ethylhexane-1-sulfonyl iodide
CID 134896154
(3S)-3-(ethenylsulfonylmethyl)heptane
CID 7046547

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid?
The IUPAC name of 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid (CID 154385337) is 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid.
What is the SMILES notation for 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid?
The canonical SMILES for 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid is CCCCC(CC)Cc1sc(S(=O)(=O)O)nc1C.
What is the InChIKey of 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid?
The InChIKey is FOZFNZOREUDDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-4-6-7-10(5-2)8-11-9(3)13-12(17-11)18(14,15)16/h10H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid?
5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid has a molecular weight of 291.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid is sourced from PubChem (CID 154385337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).