3-(Methylthio)methylthiophene
Basic information
- CAS
61675-72-7- Standard SMILES
CSCc1ccsc1- InChIKey
YWUFGNXATBTVEB-UHFFFAOYSA-N- Molecular formula
- C6H8S2
- Average molar mass
- 144.3 g/mol
- Monoisotopic mass
- 144.0067426
Names & identifiers
- Preferred name
- 3-(Methylthio)methylthiophene
- IUPAC
- 3-(methylsulfanylmethyl)thiophene
- English name
- 3-(Methylthio)methylthiophene
- Molecular formula
- C6H8S2
- Molecular weight
- 144.26
Names & synonyms
3-(Methylthio)methylthiophene61675-72-7FEMA No. 41843-[(methylsulfanyl)methyl]thiopheneThiophene, 3-((methylthio)methyl)-3-(Methylthio)methylthiophene [FHFI]1B3I56C12NDTXSID902106763-((methylsulfanyl)methyl)thiopheneRefChem:495601DTXCID201331673-(methylsulfanylmethyl)thiophene
Show more names
Thiophene, 3-[(methylthio)methyl]-3-(methylsulfanylmethyl)thiophene USP/EP/BP
UNII-1B3I56C12NSCHEMBL1145590SCHEMBL1145848SCHEMBL28242510SCHEMBL286220643-(methyl thio) methyl thiopheneDB-293743NS00127075
Database identifiers
- CAS
61675-72-7- PubChem CID
- 20158044
- DTXSID
DTXSID90210676- UNII
- 1B3I56C12N
- Nikkaji
- J1.125.584A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 53.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 63.5
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.522-1.525
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in most organic solvents; insoluble in water
Soluble (in ethanol)
Boiling Point210-211 °C
Refractive Index1.580-1.585
Physical DescriptionClear, colourless liquid; Cooked, brown and roasted dairy aroma
Physicochemical properties
- FEMA
- 4184 · 4184 | 3-(METHYLTHIO)METHYLTHIOPHENE
- FLAVIS Number
- 15.126 · 15.126 | 3-(Methylthio)-methylthiophen
- Odor
- 0.1 % · at 0.10 % in propylene glycol. cooked roasted dairy
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Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com.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)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
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Related reactions
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Compound notes
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