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Molecule
(4R)-4-(Phenylmethyl)-2-Thiazolidinethione
CAS: 110199-17-2 · C10H11NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110199-17-2
- Molecular Formula
- C10H11NS2
- Molecular Mass
- 209.34 g/mol
Identifiers
CAS Registry Number
110199-17-2
SMILES
SC1=N[C@H](Cc2ccccc2)CS1
InChI Key
SLDUGQISGRPGAW-SECBINFHSA-N
InChI
InChI=1S/C10H11NS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m1/s1
Names and Synonyms
- (4R)-4-(Phenylmethyl)-2-Thiazolidinethione Common Name
- (4R)-4-Benzyl-1,3-thiazolidine-2-thione Synonym
- (R)-4-Benzyl-thiazolidine-2-thione Synonym
- 2-Thiazolidinethione, 4-(phenylmethyl)-, (4R)- Synonym
- 2-Thiazolidinethione, 4-(phenylmethyl)-, (R)- Synonym
- (4R)-4-(Phenylmethyl)-2-thiazolidinethione Synonym
- (R)-4-Benzylthiazolidine-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.34 g/mol | CAS Common Chemistry |
| 209.339 g/mol | RDKit | |
| 209.325 g/mol | chempirical lib | |
| Canonical SMILES | S=C1SCC(N1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SLDUGQISGRPGAW-SECBINFHSA-N | CAS Common Chemistry |
| Name | (4R)-4-(Phenylmethyl)-2-thiazolidinethione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.630300000000001 | RDKit |
| 2.6303 | RDKit | |
| Molar Refractivity | 62.81300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 209.033291352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 209.34 g/mol. Edit any field — others recompute live.
