5-Bromobenzene-1,3-dithiol

CAT: 0127-OR1066514-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1066514-01Size:100 mg

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CAS Number

1219501-75-3

MDL Number

MFCD08276291

Purity

98%

Smiles

SC1=CC(Br)=CC(S)=C1

Chemical Information

5-Bromo-1,3-benzenedithiol

CAS Number	1219501-75-3
PubChem CID	44630533
IUPAC Name	5-bromobenzene-1,3-dithiol
Molecular Formula	C6H5BrS2
Molecular Weight	221.1
XLogP	2.9
Topological Polar Surface Area	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	87

SMILES

C1=C(C=C(C=C1S)Br)S

InChI

InChI=1S/C6H5BrS2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H

InChIKey

AHHCKAJHIBGSHJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1219501-75-3

CID: 44630533

Formula: C6H5BrS2

MW: 221.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.1
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	219.90161
Monoisotopic Mass	219.90161
Topological Polar Surface Area	2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	87.1
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
OR46062-01	5-Bromobenzene-1,3-diamine
OR42200-01	Pentane-1,5-dithiol
BUP06644-01	2-broMobenzene-1,3,5-triol
PC1022825	3-Fluoro-5-morpholino-1-bromobenzene
OR303130	1,3-Bis (bromomethyl) -5-bromobenzene
OR93958-01	2-Bromobenzene-1,3,5-triol
PC3106-01	1,3-Bis (trifluoromethyl) -5-bromobenzene
PC49107	1,3-Bis (pentafluorosulphanyl) -5-bromobenzene
OR1095960	1,3-Bis (benzyloxy) -5-bromobenzene
OR1066873-01	5-Bromobenzene-1,2,3-triamine

Catalog	Name
HY-W195463-01	Pentane-1,5-dithiol
sc-239292	Benzene-1,3-dithiol
sc-251576	1,3-Bis (trifluoromethyl) -5-bromobenzene
HY-W032388	1,3,4-Thiadiazole-2,5-dithiol
425736-01	3-Fluoro-5-morpholino-1-bromobenzene
MBS3617981-01	2-broMobenzene-1,3,5-triol
HY-151182S-01	1,3-Propane-dithiol-d6
CBA79839-01	1-Benzyl-3-bromobenzene
sc-333756A	1-azido-3-bromobenzene
408321-01	1- (Benzyloxy) -3-bromobenzene