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

C8H4BrNOS2 — CID 71321188

IUPAC3-(4-bromophenyl)-1,4,2-dithiazol-5-one
SMILESO=c1snc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C8H4BrNOS2/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H
InChIKeyNCGFRQIVCILYOR-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.99
Rot. Bonds1

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

3-(4-bromophenyl)-1,4,2-dithiazol-5-one (PubChem CID 71321188) has the molecular formula C8H4BrNOS2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,4,2-dithiazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,4,2-dithiazol-5-one
PubChem CID71321188
Molecular FormulaC8H4BrNOS2
Molecular Weight274.16 g/mol
Exact Mass272.89
IUPAC Name3-(4-bromophenyl)-1,4,2-dithiazol-5-one
SMILESO=c1snc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C8H4BrNOS2/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H
InChIKeyNCGFRQIVCILYOR-UHFFFAOYSA-N
XLogP2.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one
CID 170693628
bis[2-(4-bromophenyl)-1,3-thiazol-5-yl]methanone
CID 150749355
1,4-dibromobenzene;oxostibane
CID 173366156
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
2,4-bis(4-bromophenyl)-5-methyl-1,3-thiazole
CID 78907473
2-(4-bromophenyl)-1,3-thiazole-5-sulfonamide
CID 167727665
2-(4-bromophenyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 82489508
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
4-(4-bromophenyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 131954927
6-(4-bromophenyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 59232421
6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide
CID 50896146
2-(4-bromophenyl)-4-methyl-1,3-thiazole;ethane
CID 145337663

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,4,2-dithiazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-1,4,2-dithiazol-5-one (CID 71321188) is 3-(4-bromophenyl)-1,4,2-dithiazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-1,4,2-dithiazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-1,4,2-dithiazol-5-one is O=c1snc(-c2ccc(Br)cc2)s1.
What is the InChIKey of 3-(4-bromophenyl)-1,4,2-dithiazol-5-one?
The InChIKey is NCGFRQIVCILYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNOS2/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H.
What are the key properties of 3-(4-bromophenyl)-1,4,2-dithiazol-5-one?
3-(4-bromophenyl)-1,4,2-dithiazol-5-one has a molecular weight of 274.16 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,4,2-dithiazol-5-one is sourced from PubChem (CID 71321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).