5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione

C5H4Cl3NO2S2 — CID 163729962

IUPAC5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione
SMILESCC1SC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C5H4Cl3NO2S2/c1-2-3(10)9(4(11)12-2)13-5(6,7)8/h2H,1H3
InChIKeyKYTWRJJQPWAIQV-UHFFFAOYSA-N
MW280.59 g/mol
LogP3.05
Rot. Bonds1

About 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione

5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione (PubChem CID 163729962) has the molecular formula C5H4Cl3NO2S2 and a molecular weight of 280.59 g/mol. Its IUPAC name is 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione
PubChem CID163729962
Molecular FormulaC5H4Cl3NO2S2
Molecular Weight280.59 g/mol
Exact Mass278.87
IUPAC Name5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione
SMILESCC1SC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C5H4Cl3NO2S2/c1-2-3(10)9(4(11)12-2)13-5(6,7)8/h2H,1H3
InChIKeyKYTWRJJQPWAIQV-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.59
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-1-(trichloromethylsulfanyl)pyrrolidine-2,5-dione;triiodovanadium
CID 159585170
1-(1-methoxyethyl)-5-methyl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione
CID 23311298
5-methyl-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 154205341
2-(trichloromethylsulfanyl)-3a,4,5,6-tetrahydroisoindole-1,3-dione
CID 56605855
4-methylthietane-2,3-dione
CID 18989872
5-methyl-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 4620974
5-methyl-3-phenylmethoxy-1,3-thiazolidine-2,4-dione
CID 14198894
2-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 110192511
7-chloro-2,4-dimethyl-1,4-benzothiazin-3-one
CID 116994710
2-methyl-[1,3]thiazolo[3,2-c]pyrimidine-3,5-dione
CID 14006296
(5S)-3-(2-chlorophenyl)-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 101352972
3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 175116134

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione (CID 163729962) is 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione is CC1SC(=O)N(SC(Cl)(Cl)Cl)C1=O.
What is the InChIKey of 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is KYTWRJJQPWAIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3NO2S2/c1-2-3(10)9(4(11)12-2)13-5(6,7)8/h2H,1H3.
What are the key properties of 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione?
5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 280.59 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trichloromethylsulfanyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163729962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).