6-Bromothiochroman-4-one

CAT: 0127-OR1031956-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1031956-01Size:1 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

13735-13-2

Purity

98%

Smiles

O=C1C2=CC(Br)=CC=C2SCC1

Chemical Information

6-Bromo-2,3-dihydro-4H-1-benzothiopyran-4-one

CAS Number	13735-13-2
PubChem CID	13953736
IUPAC Name	6-bromo-2,3-dihydrothiochromen-4-one
Molecular Formula	C9H7BrOS
Molecular Weight	243.12
XLogP	2.6
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	195

SMILES

C1CSC2=C(C1=O)C=C(C=C2)Br

InChI

InChI=1S/C9H7BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2

InChIKey

SBNPYDJTVGRDAA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13735-13-2

CID: 13953736

Formula: C9H7BrOS

MW: 243.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	243.12
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	241.94010
Monoisotopic Mass	241.94010
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	195
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1065949-01	5-Bromothiochroman-4-one
OR1033995-01	7-Bromothiochroman-4-one
OR1033255-01	8-Bromothiochroman-4-one
OR40722	4-Amino-6-bromothiochroman 1,1-dioxide
PC3728P	6-Fluorochroman-4-one
OR4320-01	6-Chlorothiochroman-4-one
OR9949-01	6-Nitrochroman-4-one
OR83126-01	6-Iodochroman-4-one
OR926777-01	6-Chlorochroman-4-one
OR1045683-01	6-Methoxythiochroman-4-one