(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate

C13H20NO3S2+ — CID 57204412

IUPAC(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSC[N+]2(C)C)cc1
InChIInChI=1S/C13H20NO3S2/c1-11-4-6-13(7-5-11)19(15,16)17-8-12-9-18-10-14(12,2)3/h4-7,12H,8-10H2,1-3H3/q+1
InChIKeyUYRGLCICAHDTIS-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.85
Rot. Bonds4

About (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate

(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 57204412) has the molecular formula C13H20NO3S2+ and a molecular weight of 302.44 g/mol. Its IUPAC name is (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID57204412
Molecular FormulaC13H20NO3S2+
Molecular Weight302.44 g/mol
Exact Mass302.09
IUPAC Name(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSC[N+]2(C)C)cc1
InChIInChI=1S/C13H20NO3S2/c1-11-4-6-13(7-5-11)19(15,16)17-8-12-9-18-10-14(12,2)3/h4-7,12H,8-10H2,1-3H3/q+1
InChIKeyUYRGLCICAHDTIS-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-Tosylthiazolidine
CID 2139868
2-(Dimethylamino)ethyl 4-methylbenzenesulfonate
CID 10955774
[2-(2-Mercaptoethoxy)-ethyl]-trimethylammonium toluene-4-sulfonate
CID 86629343
3-{Methyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 4650011
2-(1,3,5-Dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate
CID 101348005
[(2S,3S)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 101774624
2-[Methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102165634
Sulfocholine tosylate
CID 129725912
Diisopropylaminoethyl 4-methylbenzenethiosulfonate
CID 129777871
[(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
CID 134858073
(4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione
CID 135004493
[(4R)-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247957

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate (CID 57204412) is (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CSC[N+]2(C)C)cc1.
What is the InChIKey of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is UYRGLCICAHDTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO3S2/c1-11-4-6-13(7-5-11)19(15,16)17-8-12-9-18-10-14(12,2)3/h4-7,12H,8-10H2,1-3H3/q+1.
What are the key properties of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate?
(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 302.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57204412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).