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2-[(Butylsulfanyl)Carbonothioyl]Sulfanyl]Propanoic Acid
CAS: 480436-46-2 | C8H14O2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480436-46-2
Molecular Formula:
C8H14O2S3
Molecular Mass:
238.40 g/mol
Names and Synonyms:
2-[(Butylsulfanyl)Carbonothioyl]Sulfanyl]Propanoic Acid
Propanoic acid, 2-[[(butylthio)thioxomethyl]thio]-
2-[[(Butylthio)thioxomethyl]thio]propanoic acid
2-[(Butylsulfanyl)carbonothioyl]sulfanyl]propanoic acid
2-(Butylthiocarbonothioylthio)propanoic acid
2-(n-Butyltrithiocarbonate)propionic acid
2-(Butylthiothiocarbonylthio)propionic acid
2-(Butylthiocarbonothioylthio)propionic acid
Identifiers:
SMILES:
CCCCSC(=S)SC(C)C(=O)O
InChI:
InChI=1S/C8H14O2S3/c1-3-4-5-12-8(11)13-6(2)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
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 | 238.40 g/mol | CAS Common Chemistry |
| 238.399 g/mol | RDKit | |
| 238.015592688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(SC(=S)SCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2S3/c1-3-4-5-12-8(11)13-6(2)7(9)10/h6H,3-5H2,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VQUDUXBWOHBISV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(Butylsulfanyl)carbonothioyl]sulfanyl]propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.0109000000000012 | RDKit |
| Molar Refractivity | 64.65280000000003 | RDKit |
