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Molecule
1-Piperidinecarbodithioic Acid, Compd. With Piperidine (1:1)
CAS: 98-77-1 · C11H22N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-77-1
- Molecular Formula
- C11H22N2S2
- Molecular Mass
- 246.44 g/mol
Identifiers
CAS Registry Number
98-77-1
SMILES
C1CCNCC1.S=C(S)N1CCCCC1
InChI Key
PVFZKRMYBKEXBN-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NS2.C5H11N/c8-6(9)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H2,(H,8,9);6H,1-5H2
Names and Synonyms
- 1-Piperidinecarbodithioic Acid, Compd. With Piperidine (1:1) Systematic Name
- 1-Piperidinecarbodithioic acid, compd. with piperidine (1:1) Synonym
- 1-Piperidinecarbodithioic acid, compd. with piperidine Synonym
- 1-Piperidinecarbodithioic acid, piperidine salt Synonym
- Piperidine, 1-piperidinecarbodithioate Synonym
- Piperidinium N,N-pentamethylenedithiocarbamate Synonym
- Piperidinium piperidinedithiocarbamate Synonym
- PMP Synonym
- PMP (accelerator) Synonym
- Piperidinium 1-piperidinecarbodithioate Synonym
- Accelerator 552 Synonym
- Pentamethylenedithiocarbamic acid piperidine salt Synonym
- Nocceler PPD Synonym
- NSC 1906 Synonym
- NSC 4712 Synonym
- Accel PP Synonym
- Pipecolinium pipecolyldithiocarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.44 g/mol | CAS Common Chemistry |
| 246.44499999999996 g/mol | RDKit | |
| 246.445 g/mol | RDKit | |
| 246.431 g/mol | chempirical lib | |
| Canonical SMILES | S=C(S)N1CCCCC1.N1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NS2.C5H11N/c8-6(9)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H2,(H,8,9);6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PVFZKRMYBKEXBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | 1-Piperidinecarbodithioic acid, compd. with piperidine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 2.4469000000000003 | RDKit |
| 2.4469 | RDKit | |
| Molar Refractivity | 73.72870000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 246.12244070399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 246.44 g/mol. Edit any field — others recompute live.
