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Molecule
(Methylthio)Methyl Butanoate
CAS: 74758-93-3 · C6H12O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74758-93-3
- Molecular Formula
- C6H12O2S
- Molecular Mass
- 148.23 g/mol
Identifiers
CAS Registry Number
74758-93-3
SMILES
CCCC(=O)OCSC
InChI Key
PGAUNUCMBMQPFT-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
Names and Synonyms
- (Methylthio)Methyl Butanoate Common Name
- Methylthiomethyl butyrate Synonym
- Butanoic acid, (methylthio)methyl ester Synonym
- (Methylthio)methyl butanoate Synonym
- (Methylsulfanyl)methyl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 148.22699999999998 g/mol | RDKit | |
| 148.227 g/mol | RDKit | |
| 148.22 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCSC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGAUNUCMBMQPFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Methylthio)methyl butanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6502000000000001 | RDKit |
| 1.6502 | RDKit | |
| Molar Refractivity | 39.382000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.055800624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 148.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2S.
