1-Thianthrenecarboxaldehyde

CAT: 0127-OR1080839-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1080839-01Size:250 mg

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CAS Number

118290-62-3

MDL Number

MFCD34867909

Purity

97%

Smiles

C (=O) c1c2c (Sc3c (S2) cccc3) ccc1

Chemical Information

1-Thianthrenecarboxaldehyde

CAS Number	118290-62-3
PubChem CID	10800353
IUPAC Name	thianthrene-1-carbaldehyde
Molecular Formula	C13H8OS2
Molecular Weight	244.3
XLogP	3.6
Topological Polar Surface Area	67.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	269

SMILES

C1=CC=C2C(=C1)SC3=CC=CC(=C3S2)C=O

InChI

InChI=1S/C13H8OS2/c14-8-9-4-3-7-12-13(9)16-11-6-2-1-5-10(11)15-12/h1-8H

InChIKey

JAJDJVOWYBXNSC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 118290-62-3

CID: 10800353

Formula: C13H8OS2

MW: 244.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	244.3
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	244.00165722
Monoisotopic Mass	244.00165722
Topological Polar Surface Area	67.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	269
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
BUP12620-01	1,1,1,1-Kestohexaose
OR312388	1-Phenylbicyclo[1.1.1]pentane
OR300179	1-Isothiocyanatobicyclo[1.1.1]pentane
OR300174	1-Isocyanatobicyclo[1.1.1]pentane
OR1044052-01	1,1,1-Trimethoxypropane
PC2909	1,1,1-Trifluorobutane
PC7819M-01	1,1,1-Trifluoropropane
OR305626	1,1,1-Triphenylsilanamine
OR16079-01	1,1,1-Trichloroacetone
PC01657-01	1,1,1-Trifluorohexane

Catalog	Name
OF59775-01	1,1,1,1,1-Kestoheptaose
N2864-5.1	1,1,1,1-Kestohexaose
112040	1,1,1,1-Kestohexose
410417-01	1,1,1-Trichloromethanesulfonic Acid 1,1'-Anhydride
IFA69273-01	1-Iodobicyclo[1.1.1]pentane
GTR19217879-01	AMPK-α1β1γ1 activator 1
DFA88480-01	1-Bromobicyclo[1.1.1]pentane
AAA91800	1,1,1-Trichloroacetone
HY-133623	1,1,1-Tribromoacetone