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

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

  • CAS No:

    82393-05-3
  • Name:

    dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioate
  • Molecular Formula:

    C14H20O4S2
  • Molecular Weight:

    316.4362
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dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioa ( CASNO:82393-05-3 )

Identification and Related Records
Name:
dibutan-2-yl 1,3-dithiol-2-ylidenepropanedioate
CAS Registry number:
82393-05-3
Iupac name:
dibutan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate
Synonyms:
Propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylpropyl) ester
Molecular Formula:
C14H20O4S2
Molecular Weight:
316.4362
Inchi:
InChI=1/C14H20O4S2/c1-5-9(3)17-12(15)11(14-19-7-8-20-14)13(16)18-10(4)6-2/h7-10H,5-6H2,1-4H3
Canonical SMILES:
CCC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)CC
Chemical and Physical Properties
Density:
1.204g/cm3
Boiling Point:
353.4°C at 760 mmHg
Refractive Index:
1.55
Flash Point:
153.7°C
Computed Properties:
Molecular Weight:316.4362 [g/mol]
Molecular Formula:C14H20O4S2
XLogP3:4.8
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
Complexity:393
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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