CAS No.999-72-4,N,N'-Dimethyl-3,3'-dithiodipropionamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	999-72-4
Name:	N,N'-Dimethyl-3,3'-dithiodipropionamide
Article Data:	9

Formula:	C₈H₁₆N₂O₂S₂
Molecular Weight:	236.359
Synonyms:	Propionamide,3,3'-dithiobis[N-methyl- (7CI,8CI);
EINECS:	213-665-9
Density:	1.179 g/cm³
Melting Point:	111-112 °C
Boiling Point:	510.7 °C at 760 mmHg
Flash Point:	262.6 °C
PSA:	108.80000
LogP:	1.42180

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Specification

The IUPAC name of N,N'-Dimethyl-3,3'-dithiodipropionamide is N-methyl-3-[[3-(methylamino)-3-oxopropyl]disulfanyl]propanamide. With the CAS registry number 999-72-4, it is also named as 3,3'-Dithiobis(N-methylpropionamide). The product's other registry number is 89923-67-1. In addition, its molecular formula is C₈H₁₆N₂O₂S₂ and molecular weight is 236.35.

The other characteristics of this product can be summarized as: (1)EINECS: 213-665-9; (2)ACD/LogP: -0.15; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.15; (5)ACD/LogD (pH 7.4): -0.15; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 19.82; (9)ACD/KOC (pH 7.4): 19.82; (10)H bond acceptors: 4; (11)H bond donors: 2; (12)Freely Rotating Bonds: 7; (13)Polar Surface Area: 91.22 Å²; (14)Index of Refraction: 1.534; (15)Molar Refractivity: 62.35 cm³; (16)Molar Volume: 200.3 cm³; (17)Polarizability: 24.71×10^-24cm³; (18)Surface Tension: 44.5 dyne/cm; (19)Density: 1.179 g/cm³; (20)Flash Point: 262.6 °C; (21)Enthalpy of Vaporization: 78.15 kJ/mol; (22)Boiling Point: 510.7 °C at 760 mmHg; (23)Vapour Pressure: 1.52E-10 mmHg at 25 °C.

Preparation of N,N'-Dimethyl-3,3'-dithiodipropionamide: this chemical can be prepared by 3-Mercapto-N-methyl-propionamide and 2-Methyl-isothiazolidin-3-one.

This reaction needs CHCl₃ at ambient temperature. The reaction time is 24 hours. The yield is 81 %.

Uses of N,N'-Dimethyl-3,3'-dithiodipropionamide: it is used for producting intermediates of Kathon fungicides. Besides, it can used for producting 2-Methyl-isothiazolidin-3-one.

This reaction needs Pyridine,Bromine and CH₂Cl₂ at temperature from -78 °C to room temperature. The yield is 47 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(NC)CCSSCCC(=O)NC
(2)InChI:InChI=1/C8H16N2O2S2/c1-9-7(11)3-5-13-14-6-4-8(12)10-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)
(3)InChIKey:QUHFFYTTZGTUQQ-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C8H16N2O2S2/c1-9-7(11)3-5-13-14-6-4-8(12)10-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)
(5)Std. InChIKey:QUHFFYTTZGTUQQ-UHFFFAOYSA-N