3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione

C5H7NO3S2 — CID 91108422

IUPAC3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOOCCn1c(O)csc1=S
InChIInChI=1S/C5H7NO3S2/c7-4-3-11-5(10)6(4)1-2-9-8/h3,7-8H,1-2H2
InChIKeyGVOCHWWLFMCJAY-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.47
Rot. Bonds3

About 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione

3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 91108422) has the molecular formula C5H7NO3S2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione
PubChem CID91108422
Molecular FormulaC5H7NO3S2
Molecular Weight193.25 g/mol
Exact Mass192.99
IUPAC Name3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOOCCn1c(O)csc1=S
InChIInChI=1S/C5H7NO3S2/c7-4-3-11-5(10)6(4)1-2-9-8/h3,7-8H,1-2H2
InChIKeyGVOCHWWLFMCJAY-UHFFFAOYSA-N
XLogP1.47
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-Ethoxyethyl)-4-hydroxy-1,3-thiazole-2-thione
CID 54551323
4-Hydroxy-3-(2-hydroxyethyl)-1,3-thiazole-2-thione
CID 54573740
4-Hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione
CID 57310109
3-(2-Hydroxyethyl)-1,3-thiazole-2-thione
CID 141188624

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione (CID 91108422) is 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione is OOCCn1c(O)csc1=S.
What is the InChIKey of 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is GVOCHWWLFMCJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S2/c7-4-3-11-5(10)6(4)1-2-9-8/h3,7-8H,1-2H2.
What are the key properties of 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione?
3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 193.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 91108422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).