5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid

C8H9NO2S2 — CID 170478054

IUPAC5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCCS
InChIInChI=1S/C8H9NO2S2/c10-8(11)7-6(13-5-9-7)3-1-2-4-12/h1,3,5,12H,2,4H2,(H,10,11)
InChIKeyIXARDOXIPJNHMP-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.17
Rot. Bonds4

About 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid

5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 170478054) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid
PubChem CID170478054
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCCS
InChIInChI=1S/C8H9NO2S2/c10-8(11)7-6(13-5-9-7)3-1-2-4-12/h1,3,5,12H,2,4H2,(H,10,11)
InChIKeyIXARDOXIPJNHMP-UHFFFAOYSA-N
XLogP2.17
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid (CID 170478054) is 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1C=CCCS.
What is the InChIKey of 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IXARDOXIPJNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c10-8(11)7-6(13-5-9-7)3-1-2-4-12/h1,3,5,12H,2,4H2,(H,10,11).
What are the key properties of 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid?
5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 215.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170478054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).