thiolan-2-imine hydrochloride

• ChemBase ID: 103322
• Molecular Formular: C4H8ClNS
• Molecular Mass: 137.63102
• Monoisotopic Mass: 137.00659794
• SMILES: Cl.N=C1CCCS1
• Canonical SMILES: N=C1CCCS1.Cl
• InChI: InChI=1S/C4H7NS.ClH/c5-4-2-1-3-6-4;/h5H,1-3H2;1H
• InChIKey: ATGUDZODTABURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolan-2-imine hydrochloride
• IUPAC Traditional name: thiolan-2-imine hydrochloride
• Synonyms: Traut’s reagent; 2-Iminothiolane hydrochloride; 2-Thiolanimine hydrochloride; 2IT; Dihydro-2(3H)-thiophenimine hydrochloride; Traut's reagent; 2-IMINOTHIOLANE; 2-亚氨基硫杂环戊烷 盐酸盐; 2-亚氨基硫烷盐酸盐 盐酸盐; Traut 试剂; 2-亚氨基硫烷 盐酸盐

Database IDs

• CAS Number: 4781-83-3
• MDL Number: MFCD00039013
• Beilstein Number: 3620079
• PubChem SID: 24896086; 162090359
• PubChem CID: 13166855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5209763
• LogD (pH = 7.4): 0.21711786
• Log P: 0.81306434
• Molar Refractivity: 39.125 cm^3
• Polarizability: 11.178188 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble100 mg/mL
• Apperance: powder
• Melting Point: 188°C; 192-197 °C; 198-201 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (TLC); ≥98.0% (TLC)
• Impurities: <5% free SH; ≤5% Free sulfhydryl groups
• Empirical Formula (Hill Notation): C4H7NS · HCl

DETAILS

MP Biomedicals - 02151319

Hydrochloride
Crystalline
Protein modification and cross-linking reagent, cleavable by thiols.

Sigma Aldrich - I6256

Application
伯胺的硫醇化试剂。pH 为 7-10 时脒键发生反应生成游离巯基。用于制备二硫化物和/或硫醚键连共轭物。
Other Notes
注意：脒键具有初始伯胺的正电荷。包含五个原子的连接臂。
包装
1 g in glass bottle
100, 500 mg in glass bottle

Sigma Aldrich - 56810

Other Notes
A cross-linking reagent useful for the production of disulfide-linked, cleavable dimers in proteins 1,2; Thiolation of polysaccharides3; An effective RNA-protein cross-linking agent 4

REFERENCES

• Traut, R.R., et al., Biochem., 12: 3266, (1973).
• Jue, R., et al., Biochem., 17: 5399, (1978).