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Molecule
2-[(4-Chlorophenyl)Thio]-3-Thiophenecarboxaldehyde
CAS: 306935-23-9 · C11H7ClOS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 306935-23-9
- Molecular Formula
- C11H7ClOS2
- Molecular Mass
- 254.76 g/mol
Identifiers
CAS Registry Number
306935-23-9
SMILES
O=Cc1ccsc1Sc1ccc(Cl)cc1
InChI Key
BUOYQFNEKJFCNT-UHFFFAOYSA-N
InChI
InChI=1S/C11H7ClOS2/c12-9-1-3-10(4-2-9)15-11-8(7-13)5-6-14-11/h1-7H
Names and Synonyms
- 2-[(4-Chlorophenyl)Thio]-3-Thiophenecarboxaldehyde Synonym
- 3-Thiophenecarboxaldehyde, 2-[(4-chlorophenyl)thio]- Synonym
- 2-[(4-Chlorophenyl)thio]-3-thiophenecarboxaldehyde Synonym
- 2-[(4-Chlorophenyl)sulfanyl]thiophene-3-carbaldehyde Synonym
- 2-[(4-Chlorophenyl)thio]thiophene-3-carbaldehyde Synonym
- 2-(4-Chlorophenyl)sulfanylthiophene-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.76 g/mol | CAS Common Chemistry |
| 254.763 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CSC1SC2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7ClOS2/c12-9-1-3-10(4-2-9)15-11-8(7-13)5-6-14-11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=BUOYQFNEKJFCNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(4-Chlorophenyl)thio]-3-thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.365200000000002 | RDKit |
| 4.3652 | RDKit | |
| Molar Refractivity | 65.28150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.962684524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 254.76 g/mol. Edit any field — others recompute live.
