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

C10H19NO2S — CID 583513

IUPAC2-hexyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC1NC(C(=O)O)CS1
InChIInChI=1S/C10H19NO2S/c1-2-3-4-5-6-9-11-8(7-14-9)10(12)13/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyHKDGCSSFNOHHPI-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.07
Rot. Bonds6

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

2-hexyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 583513) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-hexyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID583513
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-hexyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC1NC(C(=O)O)CS1
InChIInChI=1S/C10H19NO2S/c1-2-3-4-5-6-9-11-8(7-14-9)10(12)13/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyHKDGCSSFNOHHPI-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-hexyl-1,3-thiazolidine-4-carboxylic acid (CID 583513) is 2-hexyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-hexyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-hexyl-1,3-thiazolidine-4-carboxylic acid is CCCCCCC1NC(C(=O)O)CS1.
What is the InChIKey of 2-hexyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HKDGCSSFNOHHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-2-3-4-5-6-9-11-8(7-14-9)10(12)13/h8-9,11H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-hexyl-1,3-thiazolidine-4-carboxylic acid?
2-hexyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 217.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 583513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).