CAS 1172986-17-2|6-Bromo-3,4-dihydro-2H-S,S-dioxo-thiochromen-4-amine hydrochloride|4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride|4-amino-6-bromo-3,4-dihydro-2H-1$l^{...

General Information

Structure

Molecular Formula

C₉H₁₁BrClNO₂S

Molecular Mass

312.61114

Exact Mass

310.93823928

Charge

InChI

InChI=1S/C9H10BrNO2S.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13;/h1-2,5,8H,3-4,11H2;1H

InChIKey

WJWWQTOZSPMWQL-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)C(N)CCS2(=O)=O.Cl

Isomeric Smiles

c1(ccc2c(c1)C(CCS2(=O)=O)N)Br.Cl

Calculated Properties

JChem

Acid pKa

19.312662

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8285435

LogD (pH = 7.4)

-0.19224459

Log P

0.8084665

Molar Refractivity

58.6414

Polarizability

23.651258

Polar Surface Area

60.16

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride 4-amino-6-bromo-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione hydrochloride

Synonyms

6-Bromo-3,4-dihydro-2H-S,S-dioxo-thiochromen-4-amine hydrochloride4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride4-Amino-6-bromothiochroman 1,1-dioxide hydrochloride

IUPAC Traditional name

4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride 4-amino-6-bromo-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers