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Chemical Product CAS:82393-05-3dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioate

dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioate

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    dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioate
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dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioa ( CASNO:82393-05-3 )

Identification and Related Records
dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioate
CAS Registry number:
Iupac name:
dibutan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate
Propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylpropyl) ester
Molecular Formula:
Molecular Weight:
Canonical SMILES:
Chemical and Physical Properties
Boiling Point:
353.4°C at 760 mmHg
Refractive Index:
Flash Point:
Computed Properties:
Molecular Weight:316.4362 [g/mol]
Molecular Formula:C14H20O4S2
H-Bond Donor:0
H-Bond Acceptor:6
Rotatable Bond Count:8
Exact Mass:316.080301
MonoIsotopic Mass:316.080301
Topological Polar Surface Area:103
Heavy Atom Count:20
Formal Charge:0
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:8.4
Conformer Sampling RMSD:0.8
CID Conformer Count:360
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