4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one

C9H9NO2S2 — CID 166650846

IUPAC4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one
SMILESCOc1ccc(N2CSSC2=O)cc1
InChIInChI=1S/C9H9NO2S2/c1-12-8-4-2-7(3-5-8)10-6-13-14-9(10)11/h2-5H,6H2,1H3
InChIKeyGLSGCMRNMAPIJI-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.97
Rot. Bonds2

About 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one

4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one (PubChem CID 166650846) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one
PubChem CID166650846
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one
SMILESCOc1ccc(N2CSSC2=O)cc1
InChIInChI=1S/C9H9NO2S2/c1-12-8-4-2-7(3-5-8)10-6-13-14-9(10)11/h2-5H,6H2,1H3
InChIKeyGLSGCMRNMAPIJI-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 79515540
1-(4-methoxyphenyl)-2,3-dihydropyridin-6-one
CID 67005013
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
1,5-bis(4-methoxyphenyl)piperidin-2-one
CID 153340032
3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 86326055
3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 84777227
1-(4-methoxyphenyl)piperazin-2-one
CID 15400020
1-(4-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 64955856
3-(4-methoxyphenyl)-2-oxoimidazolidine-1-carbonyl chloride
CID 54015630
1,3-bis(4-methoxyphenyl)-2H-imidazole
CID 151621895
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one (CID 166650846) is 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one is COc1ccc(N2CSSC2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one?
The InChIKey is GLSGCMRNMAPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-12-8-4-2-7(3-5-8)10-6-13-14-9(10)11/h2-5H,6H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one?
4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one has a molecular weight of 227.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,2,4-dithiazolidin-3-one is sourced from PubChem (CID 166650846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).