Isoprothiolane

C12H18O4S2CAS 50512-35-1290.39 g/mol

Open in Covalent MOL file
OOOOSS
AlkeneEsterSulfide

Properties

Molecular formula
C12H18O4S2
Molar mass
290.39 g/mol
Exact mass
290.0647 Da
Melting point
54 °C
Boiling point
168 °C
logP
2.58Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 83 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number
50512-35-1
SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
InChIKey
UFHLMYOGRXOCSL-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

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Names and synonyms

8 names
  • Propanedioic acid, 2-(1,3-dithiolan-2-ylidene)-, 1,3-bis(1-methylethyl) ester
  • Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester
  • NNF 109
  • Diisopropyl 1,3-dithiolan-2-ylidenemalonate
  • IPT
  • IPT (pesticide)
  • Fuji-one
  • NKK 100

Work with Isoprothiolane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Malotilate59937-28-961 % similar Diisopropyl succinate924-88-943 % similar Diisopropyl adipate6938-94-941 % similar Diisopropyl sebacate7491-02-339 % similar Diisopropyl malonate13195-64-739 % similar Isopropyl butanoate638-11-938 % similar Diisopropyl carbonate6482-34-438 % similar Isopropyl propionate637-78-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook