2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid

C12H19NO3S2 — CID 88666389

IUPAC2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid
SMILESCC1SCCN1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H11NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-6(2)3-4-7-5/h2-5H,1H3,(H,8,9,10);5H,3-4H2,1-2H3
InChIKeyMTQOTPADUWTWHT-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.25
Rot. Bonds1

About 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid

2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid (PubChem CID 88666389) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid
PubChem CID88666389
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid
SMILESCC1SCCN1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H11NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-6(2)3-4-7-5/h2-5H,1H3,(H,8,9,10);5H,3-4H2,1-2H3
InChIKeyMTQOTPADUWTWHT-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.25
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

(2S)-2-methyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 852148
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid (CID 88666389) is 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid is CC1SCCN1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid?
The InChIKey is MTQOTPADUWTWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H11NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-6(2)3-4-7-5/h2-5H,1H3,(H,8,9,10);5H,3-4H2,1-2H3.
What are the key properties of 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid?
2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid has a molecular weight of 289.42 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,3-thiazolidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88666389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).