CAS 1187830-50-7|2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione|2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione|2,4-Dichloro-7,8-di...

General Information

Structure

Molecular Formula

C₇H₆Cl₂N₂O₂S

Molecular Mass

253.10574

Exact Mass

251.9527038

Charge

InChI

InChI=1S/C7H6Cl2N2O2S/c8-6-4-3-14(12,13)2-1-5(4)10-7(9)11-6/h1-3H2

InChIKey

AGJGXYNUEZKNJB-UHFFFAOYSA-N

Canonic Smiles

Clc1nc(Cl)c2c(n1)CCS(=O)(=O)C2

Isomeric Smiles

n1c(nc(c2c1CCS(=O)(=O)C2)Cl)Cl

Calculated Properties

JChem

Acid pKa

15.232417

H Acceptors

H Donor

LogD (pH = 5.5)

0.60685354

LogD (pH = 7.4)

0.60685354

Log P

0.6068536

Molar Refractivity

55.7404

Polarizability

21.673904

Polar Surface Area

59.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione 2,4-dichloro-5H,7H,8H-6λ⁶,1,3-[1λ⁶]thiopyrano[4,3-d]pyrimidine-6,6-dione

IUPAC Traditional name

2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione 2,4-dichloro-5H,7H,8H-6λ⁶,1,3-[1λ⁶]thiopyrano[4,3-d]pyrimidine-6,6-dione

Synonyms

2,4-Dichloro-7,8-dihydro-5H-S,S-di-oxoisothiopyrano[4,3-d]pyrimidine2,4-Dichloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6,6-dioxide

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number