Fosthiazate
Properties
- Molecular formula
- C9H18NO3PS2
- Molar mass
- 283.34 g/mol
- Exact mass
- 283.0466 Da
- Density
- 1.234 g/mL (at 20 °C)
- Melting point
- below 25 °C
- Boiling point
- 198 °C
- logP
- 3.83Crippen estimate
- Polar surface area
- 46.6 Ų
- H-bond donors / acceptors
- 0 / 5
- Rotatable bonds
- 6
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H312 Harmful in contact with skinAcute toxicity, dermal
- H317 May cause an allergic skin reactionSensitization, Skin
- H331 Toxic if inhaledAcute toxicity, inhalation
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
- H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 015-168-00-0), via PubChem.
Precautionary statements
P261, P264, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P316, P317, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
98886-44-3SMILES
CCOP(=O)(SC(C)CC)N1CCSC1=OInChIKey
DUFVKSUJRWYZQP-UHFFFAOYSA-NInChI
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.12 (t, J = 7.0 Hz, 2H), 4.10 (q, J = 7.0 Hz, 2H), 3.46 (t, J = 7.0 Hz, 2H), 2.95 (sext, J = 7.0 Hz, 1H), 1.67 (quint, J = 7.0 Hz, 2H), 1.36 (t, J = 7.0 Hz, 3H), 1.26 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.3, 63.3, 49.5, 34.2, 32.2, 26.3, 24.0, 13.3, 10.1.[M + H]+
[M + H]+ Calcd for C9H19NO3PS2 284.0538[M + Na]+
[M + Na]+ Calcd for C9H18NNaO3PS2 306.0358[M − H]−
[M − H]− Calcd for C9H17NO3PS2 282.0393Elemental analysis
Anal. Calcd for C9H18NO3PS2: C, 38.15; H, 6.40; N, 4.94; S, 22.63.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Phosphonothioic acid, P-(2-oxo-3-thiazolidinyl)-, O-ethyl S-(1-methylpropyl) ester
- Phosphonothioic acid, (2-oxo-3-thiazolidinyl)-, O-ethyl S-(1-methylpropyl) ester
- IKI 1145
- S-sec-Butyl O-ethyl (2-oxo-3-thiazolidinyl)phosphonothioate
- Nemathorin
- S-sec-Butyl O-ethyl (2-oxo-3-thiazolidinyl)phosphonothiolate
Work with Fosthiazate
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
Tanimoto similarity of circular fingerprints over the whole catalogue.