5-(2-chlorophenyl)-1,2,4-dithiazol-3-one

C8H4ClNOS2 — CID 12695233

IUPAC5-(2-chlorophenyl)-1,2,4-dithiazol-3-one
SMILESO=c1nc(-c2ccccc2Cl)ss1
InChIInChI=1S/C8H4ClNOS2/c9-6-4-2-1-3-5(6)7-10-8(11)13-12-7/h1-4H
InChIKeyFUOXBDGTSSYJSK-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.89
Rot. Bonds1

About 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one

5-(2-chlorophenyl)-1,2,4-dithiazol-3-one (PubChem CID 12695233) has the molecular formula C8H4ClNOS2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1,2,4-dithiazol-3-one
PubChem CID12695233
Molecular FormulaC8H4ClNOS2
Molecular Weight229.71 g/mol
Exact Mass228.94
IUPAC Name5-(2-chlorophenyl)-1,2,4-dithiazol-3-one
SMILESO=c1nc(-c2ccccc2Cl)ss1
InChIInChI=1S/C8H4ClNOS2/c9-6-4-2-1-3-5(6)7-10-8(11)13-12-7/h1-4H
InChIKeyFUOXBDGTSSYJSK-UHFFFAOYSA-N
XLogP2.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chlorophenyl)-1,2,4-dithiazol-3-one
CID 12365796
Phenyl-3H-1,2,4-dithiazol-3-one
CID 11805627
2-(2-Chlorophenyl)-6-phenyl-4lambda~4~-[1,2,4]dithiazolo[5,1-e][1,2,4]dithiazole
CID 4616311
2-(2-Chloro-6-fluorophenyl)-1,3-thiazol-4-one
CID 130501300
2-(2-Chloro-4-fluorophenyl)-1,3-thiazol-4-one
CID 130501302
N-[5-(4-chlorophenyl)dithiol-3-ylidene]acetamide
CID 304710
(E)-[3-(2-chlorophenyl)-1,4,2-oxathiazol-5-ylidene]urea
CID 21788852
(NE,1Z)-2-chloro-N-(4-chlorodithiazol-5-ylidene)benzenecarbohydrazonoyl chloride
CID 177581891
5-(4-Chlorophenyl)-1,2,4-thiadiazol-3-one
CID 12678649
5-(3-Chlorophenyl)-1,2,4-dithiazole-3-thione
CID 53235286
5-(2,4,6-Trichlorophenyl)-1,2,4-dithiazole-3-thione
CID 53235365
N-carbonochloridoyl-4-chlorobenzenecarboximidoyl chloride
CID 53904916

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one?
The IUPAC name of 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one (CID 12695233) is 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one?
The canonical SMILES for 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one is O=c1nc(-c2ccccc2Cl)ss1.
What is the InChIKey of 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one?
The InChIKey is FUOXBDGTSSYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNOS2/c9-6-4-2-1-3-5(6)7-10-8(11)13-12-7/h1-4H.
What are the key properties of 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one?
5-(2-chlorophenyl)-1,2,4-dithiazol-3-one has a molecular weight of 229.71 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1,2,4-dithiazol-3-one is sourced from PubChem (CID 12695233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).