1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone

C5H5NOS2 — CID 88618768

IUPAC1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone
SMILESCC(=O)n1ccsc1=S
InChIInChI=1S/C5H5NOS2/c1-4(7)6-2-3-9-5(6)8/h2-3H,1H3
InChIKeyUXCLFZKNWIVWEA-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.94
Rot. Bonds

About 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone

1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone (PubChem CID 88618768) has the molecular formula C5H5NOS2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone
PubChem CID88618768
Molecular FormulaC5H5NOS2
Molecular Weight159.23 g/mol
Exact Mass158.98
IUPAC Name1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone
SMILESCC(=O)n1ccsc1=S
InChIInChI=1S/C5H5NOS2/c1-4(7)6-2-3-9-5(6)8/h2-3H,1H3
InChIKeyUXCLFZKNWIVWEA-UHFFFAOYSA-N
XLogP1.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone (CID 88618768) is 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone is CC(=O)n1ccsc1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone?
The InChIKey is UXCLFZKNWIVWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS2/c1-4(7)6-2-3-9-5(6)8/h2-3H,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone?
1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone has a molecular weight of 159.23 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-thiazol-3-yl)ethanone is sourced from PubChem (CID 88618768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).