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

C5H5NO3S2 — CID 90721220

IUPAC3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESC=C(OO)n1c(O)csc1=S
InChIInChI=1S/C5H5NO3S2/c1-3(9-8)6-4(7)2-11-5(6)10/h2,7-8H,1H2
InChIKeyWCAVZQWGZLOKDU-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.90
Rot. Bonds2

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

3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 90721220) has the molecular formula C5H5NO3S2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione
PubChem CID90721220
Molecular FormulaC5H5NO3S2
Molecular Weight191.23 g/mol
Exact Mass190.97
IUPAC Name3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESC=C(OO)n1c(O)csc1=S
InChIInChI=1S/C5H5NO3S2/c1-3(9-8)6-4(7)2-11-5(6)10/h2,7-8H,1H2
InChIKeyWCAVZQWGZLOKDU-UHFFFAOYSA-N
XLogP1.90
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

4-Hydroxy-3-methyl-1,3-thiazole-2-thione
CID 53925009
4-Hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione
CID 57310109
(3-Methyl-2-sulfanylidene-1,3-thiazol-4-yl)oxidanium
CID 143254972

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione (CID 90721220) is 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione is C=C(OO)n1c(O)csc1=S.
What is the InChIKey of 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is WCAVZQWGZLOKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S2/c1-3(9-8)6-4(7)2-11-5(6)10/h2,7-8H,1H2.
What are the key properties of 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione?
3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 191.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 90721220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).