Dihydro-2,4,6-tris(2-methylpropyl)-4H-1,3,5-dithiazine

C₁₅H₃₁NS₂CAS 74595-94-1289.54 g/mol

Open in Covalent MOL file

Secondary amine Sulfide

Properties

Molecular formula: C₁₅H₃₁NS₂
Molar mass: 289.54 g/mol
Exact mass: 289.1898 Da
logP: 5.17Crippen estimate
Polar surface area: 12.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation12.2% of notifiers
H319 Causes serious eye irritation12.2% of notifiers
H335 May cause respiratory irritation12.2% of notifiers

Aggregated from 90 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

74595-94-1

SMILES

CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1

InChIKey

RQGPQWUKHADVPF-UHFFFAOYSA-N

InChI

InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.03 (t, J = 7.0 Hz, 2H), 3.80 (t, J = 7.0 Hz, 1H), 2.07 (t, J = 7.0 Hz, 2H), 1.91 (t, J = 7.0 Hz, 4H), 1.55 (m, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.20 (br s, 1H), 0.86 (d, J = 7.0 Hz, 12H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 61.4, 48.1, 48.0, 41.6, 24.1, 22.6, 21.6, 21.2.

[M + H]+

[M + H]+ Calcd for C15H32NS2 290.1971

[M + Na]+

[M + Na]+ Calcd for C15H31NNaS2 312.1790

[M − H]−

[M − H]− Calcd for C15H30NS2 288.1825

Elemental analysis

Anal. Calcd for C15H31NS2: C, 62.22; H, 10.79; N, 4.84; S, 22.15.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

4H-1,3,5-Dithiazine, dihydro-2,4,6-tris(2-methylpropyl)-
2,4,6-Triisobutyl-5,6-dihydro-4H-1,3,5-dithiazine

Work with Dihydro-2,4,6-tris(2-methylpropyl)-4H-1,3,5-dithiazine

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dimethylpentane108-08-738 % similar 2,6-Dimethyl-4-heptanol108-82-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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