Basic information
- CAS
65108-53-4- Standard SMILES
CC(C)=C=CSc1ccccc1- InChIKey
OFSFBXPMVYMWEB-UHFFFAOYSA-N- Molecular formula
- C11H12S
- Average molar mass
- 176.28 g/mol
- Monoisotopic mass
- 176.06597156
Names & identifiers
- Preferred name
- Benzene, [(3-methyl-1,2-butadienyl)thio]-
- IUPAC
- 3-methylbuta-1,2-dienylsulfanylbenzene
Names & synonyms
65108-53-4ghl.PD_Mitscher_leg0.897Benzene, [(3-methyl-1,2-butadienyl)thio]-[(3-METHYLBUTA-1,2-DIEN-1-YL)SULFANYL]BENZENEDTXSID704156673-methyl-buta-1,2-dienylsulfanyl-benzene[(3-methyl-1,2-butadienyl)sulfanyl]benzene
Database identifiers
- CAS
65108-53-4- PubChem CID
- 5314751
- DTXSID
DTXSID70415667- Nikkaji
- J699.539J
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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