3,5-Dithiahexan-2-one
Basic information
- CAS
38634-59-2- Standard SMILES
CSCSC(C)=O- InChIKey
NBPHYHUSNPKGSU-UHFFFAOYSA-N- Molecular formula
- C4H8OS2
- Average molar mass
- 136.2 g/mol
- Monoisotopic mass
- 136.00165722
Names & identifiers
- Preferred name
- 3,5-Dithiahexan-2-one
- IUPAC
- S-(methylsulfanylmethyl) ethanethioate
- English name
- (Methylthio)methylthiolacetate
- Molecular formula
- C4H8OS2
- Molecular weight
- 136.24
Names & synonyms
Methylthiomethyl acetyl sulfide3,5-dithiahexan-2-oneFema No. 48178R1F78DCO738634-59-2S-((Methylthio)methyl)thioacetateUNII-8R1F78DCO7(Methylthio)methylthiolacetateRefChem:198116NBPHYHUSNPKGSU-UHFFFAOYSA-NEthanethioic acid, S-((methylthio)methyl) esterEthanethioic acid, S-[(methylthio)methyl] ester
Show more names
S-[(methylthio)methyl]thioacetateThioacetic acid S-(methylthio)methyl esterEthanethioic acid S-[(methylthio)methyl] ester
SCHEMBL7113417DTXSID00721920S-[(Methylsulfanyl)methyl] ethanethioateS-[(Methylsulfanyl)methyl] ethanethioate #
Database identifiers
- CAS
38634-59-2- PubChem CID
- 537504
- DTXSID
DTXSID00721920- UNII
- 8R1F78DCO7
- Nikkaji
- J127.424D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 62.7
Physicochemical properties
- FEMA
- 4817 · 4817 | S-[(METHYLTHIO)METHYL]THIOACETATE
- FDA UNII
- 8 R1F78DCO7 · 8R1F78DCO7
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Related reactions
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Compound notes
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