2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone

C11H9NO2S2 — CID 91123883

IUPAC2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone
SMILESO=C(Cn1c(O)csc1=S)c1ccccc1
InChIInChI=1S/C11H9NO2S2/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5,7,14H,6H2
InChIKeyDCEHYNPHWVFTDS-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds3

About 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone

2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone (PubChem CID 91123883) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone
PubChem CID91123883
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone
SMILESO=C(Cn1c(O)csc1=S)c1ccccc1
InChIInChI=1S/C11H9NO2S2/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5,7,14H,6H2
InChIKeyDCEHYNPHWVFTDS-UHFFFAOYSA-N
XLogP2.87
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone?
The IUPAC name of 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone (CID 91123883) is 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone is O=C(Cn1c(O)csc1=S)c1ccccc1.
What is the InChIKey of 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone?
The InChIKey is DCEHYNPHWVFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5,7,14H,6H2.
What are the key properties of 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone?
2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone has a molecular weight of 251.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)-1-phenylethanone is sourced from PubChem (CID 91123883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).