1,3-Benzenedithiol

CAT: 0127-OR55264-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR55264-01Size:250 mg

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CAS Number

626-04-0

Synonyms

1,3-Dimercaptobenzene, Benzene-1,3-dithiol

MDL Number

MFCD00004842

Purity

98%

Smiles

Sc1cccc(S)c1

Chemical Information

1,3-Benzenedithiol

CAS Number	626-04-0
PubChem CID	522062
IUPAC Name	benzene-1,3-dithiol
Molecular Formula	C6H6S2
Molecular Weight	142.2
XLogP	2.2
Topological Polar Surface Area	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	64

SMILES

C1=CC(=CC(=C1)S)S

InChI

InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

InChIKey

ZWOASCVFHSYHOB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 626-04-0

CID: 522062

Formula: C6H6S2

MW: 142.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.2
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	141.99109254
Monoisotopic Mass	141.99109254
Topological Polar Surface Area	2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	64.9
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
OR1078914-01	1,3,5-Benzenetrithiol
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OR1049906-01	3,3''''-Dibromo-1,1':3',1'':3'',1''':3''',1''''-quinquephenyl
OR95327-01	1,1,1,3,3,3-Hexaphenyldisiloxane
OR1008996-01	1,1,1,3,3,3-Hexaethyldisiloxane
PC104187-01	2-Bromo-3-trifluoromethyl-benzenethiol
OR1020896	1,1,3,3-Tetraethyl propane-1,1,3,3-tetracarboxylate
OR1047850-01	1,1,3,3-Tetramethyl propane-1,1,3,3-tetracarboxylate
OR1101150-01	1- (1,1-Dimethylethyl) 3,3-dimethyl 1,3,3-piperidinetricarboxylate
OR1053454-01	1,3-Diethoxy-1,1,3,3-tetramethyldisiloxane

Catalog	Name
sc-290792	5-Bromo-1,3-benzenedithiol
264363-01	1,4-Benzenedithiol
TRC-B130450-500MG	1,2-Benzenedithiol (>85%)
264372-01	1,2-Benzenedithiol
87314-49-6	3,6-Dichloro-1,2-benzenedithiol
FD41558	2,5-diamino-1,4-benzenedithiol
sc-486176	2,5-Diamino-1,4-benzenedithiol Dihydrochloride
FH158410-01	1,1,1,3,3,3-Hexabromoacetone
278680-01	1,1,1,3,3,3-Hexamethyldisilazane
410457-01	1,1,1,3,3,3-Hexafluoroisopropylamine