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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
Names and Synonyms:
Pentyl Sulfide
Pentane, 1-(pentylthio)-
Pentyl sulfide
Pentane, 1,1′-thiobis-
1-(Pentylthio)pentane
Amyl sulfide
Di-n-pentyl sulfide
6-Thiaundecane
Diamyl sulfide
Dipentyl sulfide
Dipentyl thioether
1-Pentylsulfanylpentane
Identifiers:
SMILES:
CCCCCSCCCCC
InChI:
InChI=1S/C10H22S/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
230.1 °C
CAS Common Chemistry
Melting Point
-51.3 °C
CAS Common Chemistry
Density
0.86 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.35 g/mol | CAS Common Chemistry |
| 174.35299999999998 g/mol | RDKit | |
| 174.144221704 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.85538 g/cm3 @ Temp: 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 |
| Name | Pentyl sulfide | 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 |
| Molar Refractivity | 56.37500000000005 | RDKit |
