3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate

C21H25NO3S2 — CID 139692847

IUPAC3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
SMILESCC(C)(C)c1ccc(C[n+]2ccsc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H18NS.C7H8O3S/c1-14(2,3)13-6-4-12(5-7-13)10-15-8-9-16-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11H,10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDNYMRYSHLKTYMT-UHFFFAOYSA-M
MW403.57 g/mol
LogP4.28
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate

3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate (PubChem CID 139692847) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
PubChem CID139692847
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Name3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
SMILESCC(C)(C)c1ccc(C[n+]2ccsc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H18NS.C7H8O3S/c1-14(2,3)13-6-4-12(5-7-13)10-15-8-9-16-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11H,10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDNYMRYSHLKTYMT-UHFFFAOYSA-M
XLogP4.28
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.28
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

zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
4-(1,3-thiazol-3-ium-3-ylmethyl)phenol
CID 139746149
3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate
CID 18526335
1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;tetrakis(trifluoromethanesulfonate)
CID 56647118
2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 15945632
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
CID 102183349
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate (CID 139692847) is 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate is CC(C)(C)c1ccc(C[n+]2ccsc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is DNYMRYSHLKTYMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18NS.C7H8O3S/c1-14(2,3)13-6-4-12(5-7-13)10-15-8-9-16-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11H,10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?
3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 403.57 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 139692847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).