3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid

C8H13NO2S2 — CID 163983745

IUPAC3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=S)CCN1CSCC1C(=O)O
InChIInChI=1S/C8H13NO2S2/c1-6(12)2-3-9-5-13-4-7(9)8(10)11/h7H,2-5H2,1H3,(H,10,11)
InChIKeyTUMUNGLGARPTKC-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.23
Rot. Bonds4

About 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 163983745) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID163983745
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=S)CCN1CSCC1C(=O)O
InChIInChI=1S/C8H13NO2S2/c1-6(12)2-3-9-5-13-4-7(9)8(10)11/h7H,2-5H2,1H3,(H,10,11)
InChIKeyTUMUNGLGARPTKC-UHFFFAOYSA-N
XLogP1.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid (CID 163983745) is 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid is CC(=S)CCN1CSCC1C(=O)O.
What is the InChIKey of 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is TUMUNGLGARPTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-6(12)2-3-9-5-13-4-7(9)8(10)11/h7H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 219.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 163983745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).