S-(Methylthiomethyl) 2-methylpropanethioate
Basic information
- CAS
77974-85-7- Standard SMILES
CSCSC(=O)C(C)C- InChIKey
BUOOBCHAUHUKHM-UHFFFAOYSA-N- Molecular formula
- C6H12OS2
- Average molar mass
- 164.3 g/mol
- Monoisotopic mass
- 164.03295735
Names & identifiers
- Preferred name
- S-(Methylthiomethyl) 2-methylpropanethioate
- IUPAC
- S-(methylsulfanylmethyl) 2-methylpropanethioate
Names & synonyms
S-(METHYLTHIOMETHYL) 2-METHYLPROPANETHIOATEUNII-NC83XA7LMVNC83XA7LMV77974-85-7Propanethioic acid, 2-methyl-, S-((methylthio)methyl) esterRefChem:180575DTXSID60703787NS00120535S-[(Methylsulfanyl)methyl] 2-methylpropanethioateQ27284793
Database identifiers
- CAS
77974-85-7- PubChem CID
- 53471898
- DTXSID
DTXSID60703787- UNII
- NC83XA7LMV
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 91.1
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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