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Benzenecarbodithioicacid, phenylmethyl ester

CAT: 0013-GTR19155301Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155301Size:100 mg
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Description
Benzenecarbodithioicacid, phenylmethyl ester
CAS Number
27249-90-7
Purity
>98%
Smiles
C1C=CC (CSC (C2C=CC=CC=2) =S) =CC=1
Molecular Formula
C14H12S2
Molecular Weight
244.375081062317
Notes
For research use only.

Chemical Information

Benzyl Benzodithioate
CAS Number27249-90-7
PubChem CID11459208
IUPAC Namebenzyl benzenecarbodithioate
Molecular FormulaC14H12S2
Molecular Weight244.4
XLogP4.4
Topological Polar Surface Area57.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity213
SMILES
C1=CC=C(C=C1)CSC(=S)C2=CC=CC=C2
InChI
InChI=1S/C14H12S2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
ZCKPFAYILJKXAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl Benzodithioate
CAS: 27249-90-7
CID: 11459208
Formula: C14H12S2
MW: 244.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.4
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass244.03804273
Monoisotopic Mass244.03804273
Topological Polar Surface Area57.4 Ų
Heavy Atom Count16
Formal Charge0
Complexity213
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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