3,3-dimethyl-1,3-thiazolidin-3-ium

C5H12NS+ — CID 13099584

IUPAC3,3-dimethyl-1,3-thiazolidin-3-ium
SMILESC[N+]1(C)CCSC1
InChIInChI=1S/C5H12NS/c1-6(2)3-4-7-5-6/h3-5H2,1-2H3/q+1
InChIKeyFYPRQNCNTMFCAH-UHFFFAOYSA-N
MW118.22 g/mol
LogP0.77
Rot. Bonds

About 3,3-dimethyl-1,3-thiazolidin-3-ium

3,3-dimethyl-1,3-thiazolidin-3-ium (PubChem CID 13099584) has the molecular formula C5H12NS+ and a molecular weight of 118.22 g/mol. Its IUPAC name is 3,3-dimethyl-1,3-thiazolidin-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-1,3-thiazolidin-3-ium
PubChem CID13099584
Molecular FormulaC5H12NS+
Molecular Weight118.22 g/mol
Exact Mass118.07
IUPAC Name3,3-dimethyl-1,3-thiazolidin-3-ium
SMILESC[N+]1(C)CCSC1
InChIInChI=1S/C5H12NS/c1-6(2)3-4-7-5-6/h3-5H2,1-2H3/q+1
InChIKeyFYPRQNCNTMFCAH-UHFFFAOYSA-N
XLogP0.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_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?
The IUPAC name of 3,3-dimethyl-1,3-thiazolidin-3-ium (CID 13099584) is 3,3-dimethyl-1,3-thiazolidin-3-ium.
What is the SMILES notation for 3,3-dimethyl-1,3-thiazolidin-3-ium?
The canonical SMILES for 3,3-dimethyl-1,3-thiazolidin-3-ium is C[N+]1(C)CCSC1.
What is the InChIKey of 3,3-dimethyl-1,3-thiazolidin-3-ium?
The InChIKey is FYPRQNCNTMFCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NS/c1-6(2)3-4-7-5-6/h3-5H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-1,3-thiazolidin-3-ium?
3,3-dimethyl-1,3-thiazolidin-3-ium has a molecular weight of 118.22 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,3-thiazolidin-3-ium is sourced from PubChem (CID 13099584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).