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

C13H21NO4S2 — CID 19799084

IUPAC(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate
SMILESC[N+]1(C)CSCC1CO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H14NOS/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2)5-9-4-6(7)3-8/h2-5H,1H3,(H,8,9,10);6,8H,3-5H2,1-2H3/q;+1/p-1
InChIKeyAHJBDOCYTIBFCD-UHFFFAOYSA-M
MW319.45 g/mol
LogP1.03
Rot. Bonds2

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

(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate (PubChem CID 19799084) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate
PubChem CID19799084
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate
SMILESC[N+]1(C)CSCC1CO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H14NOS/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2)5-9-4-6(7)3-8/h2-5H,1H3,(H,8,9,10);6,8H,3-5H2,1-2H3/q;+1/p-1
InChIKeyAHJBDOCYTIBFCD-UHFFFAOYSA-M
XLogP1.03
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate?
The IUPAC name of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate (CID 19799084) is (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate.
What is the SMILES notation for (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate?
The canonical SMILES for (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate is C[N+]1(C)CSCC1CO.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate?
The InChIKey is AHJBDOCYTIBFCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C6H14NOS/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2)5-9-4-6(7)3-8/h2-5H,1H3,(H,8,9,10);6,8H,3-5H2,1-2H3/q;+1/p-1.
What are the key properties of (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate?
(3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate has a molecular weight of 319.45 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate is sourced from PubChem (CID 19799084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).