2-(Ethylthio)ethylamine

C₄H₁₁NSCAS 36489-03-9105.20 g/mol

Open in Covalent MOL file

Primary amine Sulfide

Properties

Molecular formula: C₄H₁₁NS
Molar mass: 105.20 g/mol
Exact mass: 105.0612 Da
logP: 0.70Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation90.9% of notifiers
H318 Causes serious eye damage90.9% of notifiers
H335 May cause respiratory irritation88.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

36489-03-9

SMILES

CCSCCN

InChIKey

HJCTVUWPHAZTLI-UHFFFAOYSA-N

InChI

InChI=1S/C4H11NS/c1-2-6-4-3-5/h2-5H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.08 (t, J = 7.0 Hz, 2H), 2.76 (t, J = 7.0 Hz, 2H), 2.52 (q, J = 7.0 Hz, 2H), 1.26 (t, J = 7.0 Hz, 3H), 1.20 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 44.3, 35.6, 24.3, 16.0.

[M + H]+

[M + H]+ Calcd for C4H12NS 106.0685

[M + Na]+

[M + Na]+ Calcd for C4H11NNaS 128.0504

[M − H]−

[M − H]− Calcd for C4H10NS 104.0539

Elemental analysis

Anal. Calcd for C4H11NS: C, 45.67; H, 10.54; N, 13.31; S, 30.48.