Basic information
- CAS
16587-50-1- Standard SMILES
Cc1ccc2c(C)csc2c1- InChIKey
PMTCJOMGGOAEBB-UHFFFAOYSA-N- Molecular formula
- C10H10S
- Average molar mass
- 162.25 g/mol
- Monoisotopic mass
- 162.05032149
Names & identifiers
- Preferred name
- 3,6-Dimethyl-1-benzothiophene
- IUPAC
- 3,6-dimethyl-1-benzothiophene
- English name
- 3,6-Dimethylbenzo[b]thiophene
- Molecular formula
- C10H10S
- Molecular weight
- 162.25
Names & synonyms
3,6-Dimethylbenzo[b]thiophene3,6-Dimethyl-1-benzothiophene16587-50-1Benzo[b]thiophene, 3,6-dimethyl-Benzothiophene, 3,6-dimethylSCHEMBL424317SCHEMBL5541424DTXSID10344280PMTCJOMGGOAEBB-UHFFFAOYSA-N3,6-Dimethyl-1-benzothiophene #
Database identifiers
- CAS
16587-50-1- PubChem CID
- 595684
- DTXSID
DTXSID10344280- Nikkaji
- J101.440D
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 119 · 119-121 °C(Press: 10 Torr)
- Density
- 1.114 · 1.114±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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