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2-Iminothiolane Hydrochloride

CAS: 4781-83-3 | C4H8ClNS

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 4781-83-3
Molecular Formula: C4H8ClNS
Molecular Weight: 137.63500000000002 g/mol

Names and Synonyms:

2-Iminothiolane Hydrochloride
2(3H)-Thiophenimine, dihydro-, hydrochloride (1:1)
2(3H)-Thiophenimine, dihydro-, hydrochloride
2-Iminothiolane hydrochloride
Traut's reagent

Identifiers:

SMILES:
Cl.N=C1CCCS1
InChI:
InChI=1S/C4H7NS.ClH/c5-4-2-1-3-6-4;/h5H,1-3H2;1H

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 137.64 g/mol Legacy Database
cas-canonical-smile Cl.N=C1SCCC1 None Legacy Database
cas-inchi InChI=1S/C4H7NS.ClH/c5-4-2-1-3-6-4;/h5H,1-3H2;1H None Legacy Database
cas-inchi-key InChIKey=ATGUDZODTABURZ-UHFFFAOYSA-N None Legacy Database
cas-melting-point 190-195 °C None Legacy Database
cas-name 2-Iminothiolane hydrochloride None Legacy Database
LogP 1.91247 RDKit

Molecular

Property Value Source
Molecular Weight 137.63500000000002 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 137.006597936 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 7 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 23.85 Ų RDKit

Molar

Property Value Source
Molar Refractivity 36.666700000000006 RDKit

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