2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C12H23NO2S — CID 594774

IUPAC2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC1NC(C(=O)O)C(C)(C)S1
InChIInChI=1S/C12H23NO2S/c1-4-5-6-7-8-9-13-10(11(14)15)12(2,3)16-9/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyVIJZAZQAOGXKRB-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.85
Rot. Bonds6

About 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 594774) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID594774
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC1NC(C(=O)O)C(C)(C)S1
InChIInChI=1S/C12H23NO2S/c1-4-5-6-7-8-9-13-10(11(14)15)12(2,3)16-9/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyVIJZAZQAOGXKRB-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hexyl-4-thiazolidinecarboxylic acid
CID 583513
2-Butyl-1,3-thiazolidine-4-carboxylic acid
CID 3132640
2-Pentyl-1,3-thiazolidine-4-carboxylic acid
CID 432027
2,2,5,5-Tetramethylthiazolidine-4-carboxylic acid hydrochloride
CID 3015648
2,2,5,5-Tetramethylthiazolidine-4-carboxylic acid
CID 93964
2-Isopropyl-5,5-dimethylthiazolidine-4-carboxylic acid
CID 98398
(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2725071
(4R)-2-decylthiazolidine-4-carboxylic acid
CID 2727676
(4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid
CID 2727678
2-Tert-butyl-1,3-thiazolidine-4-carboxylic acid
CID 3734985
2-Nonyl-1,3-thiazinane-4-carboxylic acid
CID 10989433
2-Undecyl-1,3-thiazinane-4-carboxylic acid
CID 11023022

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 594774) is 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CCCCCCC1NC(C(=O)O)C(C)(C)S1.
What is the InChIKey of 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VIJZAZQAOGXKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-5-6-7-8-9-13-10(11(14)15)12(2,3)16-9/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 594774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).