4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one

C8H5NOS3 — CID 13313274

IUPAC4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one
SMILESO=c1ssc(=S)n1-c1ccccc1
InChIInChI=1S/C8H5NOS3/c10-7-9(8(11)13-12-7)6-4-2-1-3-5-6/h1-5H
InChIKeyMXZXJIWDIWZISM-UHFFFAOYSA-N
MW227.34 g/mol
LogP2.69
Rot. Bonds1

About 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one

4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one (PubChem CID 13313274) has the molecular formula C8H5NOS3 and a molecular weight of 227.34 g/mol. Its IUPAC name is 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one.

Molecular Properties

Compound Name4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one
PubChem CID13313274
Molecular FormulaC8H5NOS3
Molecular Weight227.34 g/mol
Exact Mass226.95
IUPAC Name4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one
SMILESO=c1ssc(=S)n1-c1ccccc1
InChIInChI=1S/C8H5NOS3/c10-7-9(8(11)13-12-7)6-4-2-1-3-5-6/h1-5H
InChIKeyMXZXJIWDIWZISM-UHFFFAOYSA-N
XLogP2.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one?
The IUPAC name of 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one (CID 13313274) is 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one.
What is the SMILES notation for 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one?
The canonical SMILES for 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one is O=c1ssc(=S)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one?
The InChIKey is MXZXJIWDIWZISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS3/c10-7-9(8(11)13-12-7)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one?
4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one has a molecular weight of 227.34 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-one is sourced from PubChem (CID 13313274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).