Back to Search
Molecule
2-Mercapto-4(3H)-Quinazolinone
CAS: 13906-09-7 · C8H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13906-09-7
- Molecular Formula
- C8H6N2OS
- Molecular Mass
- 178.22 g/mol
Identifiers
CAS Registry Number
13906-09-7
SMILES
Oc1nc(S)nc2ccccc12
InChI Key
PUPFOFVEHDNUJU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
Names and Synonyms
- 2-Mercapto-4(3H)-Quinazolinone Systematic Name
- 4(1H)-Quinazolinone, 2,3-dihydro-2-thioxo- Synonym
- 2,4(1H,3H)-Quinazolinedione, 2-thio- Synonym
- 2,3-Dihydro-2-thioxo-4(1H)-quinazolinone Synonym
- 2-Thio-4-oxo-1,2,3,4-tetrahydroquinazoline Synonym
- 2-Thio-2,4(1H,3H)-quinazolinedione Synonym
- 2-Mercapto-4-quinazolinol Synonym
- 2-Mercaptoquinazolin-4-one Synonym
- 2,3-Dihydro-2-thioxoquinazolin-4(1H)-one Synonym
- 2-Thioxo-4-quinazolinone Synonym
- 2-Mercapto-4(3H)-quinazolinone Synonym
- 2-Mercapto-3H-quinazolin-4-one Synonym
- 2-Thioxo-2,3-dihydroquinazolin-4(1H)-one Synonym
- 2-Mercapto-3,4-dihydro-4-quinazolone Synonym
- 2-Mercaptoquinazolin-4(1H)-one Synonym
- 2-Sulfanylquinazolin-4-ol Synonym
- 2-Sulfanyl-1,4-dihydroquinazolin-4-one Synonym
- 2-Sulfanylidene-1H-quinazolin-4-one Synonym
- 2-Thioxo-2,3-dihydro-1H-quinazolin-4-one Synonym
- 2-Sulfanyl-3,4-dihydroquinazolin-4-one Synonym
- 2-Sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.22 g/mol | CAS Common Chemistry |
| 178.216 g/mol | RDKit | |
| 178.209 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)NC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PUPFOFVEHDNUJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 315-316 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-Mercapto-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| LogP | 1.6240999999999994 | RDKit |
| 1.6241 | RDKit | |
| Molar Refractivity | 48.45480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.020083812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
Convert
Quick conversion
MW = 178.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2OS.
