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Molecule
Pentyl Sulfide
CAS: 872-10-6 · C10H22S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 872-10-6
- Molecular Formula
- C10H22S
- Molecular Mass
- 174.35 g/mol
Identifiers
CAS Registry Number
872-10-6
SMILES
CCCCCSCCCCC
InChI Key
JOZDADPMWLVEJK-UHFFFAOYSA-N
InChI
InChI=1S/C10H22S/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3
Names and Synonyms
- Pentyl Sulfide Common Name
- Pentane, 1-(pentylthio)- Synonym
- Pentyl sulfide Synonym
- Pentane, 1,1′-thiobis- Synonym
- 1-(Pentylthio)pentane Synonym
- Amyl sulfide Synonym
- Di-n-pentyl sulfide Synonym
- 6-Thiaundecane Synonym
- Diamyl sulfide Synonym
- Dipentyl sulfide Synonym
- Dipentyl thioether Synonym
- 1-Pentylsulfanylpentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Pentyl sulfide | CAS Common Chemistry |
| Molecular Mass | 174.35 g/mol | CAS Common Chemistry |
| 174.35299999999998 g/mol | RDKit | |
| 174.353 g/mol | RDKit | |
| 174.346 g/mol | chempirical lib | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.85538 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 230.1 °C | CAS Common Chemistry |
| Canonical SMILES | S(CCCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22S/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOZDADPMWLVEJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51.3 °C | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.100000000000004 | RDKit |
| 4.1 | RDKit | |
| Molar Refractivity | 56.37500000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 174.144221704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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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Quick conversion
MW = 174.35 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
