Basic information
- CAS
36104-60-6- Standard SMILES
c1ccc2c(C3SCCS3)c[nH]c2c1- InChIKey
WRUCRCKOLBABNZ-UHFFFAOYSA-N- Molecular formula
- C11H11NS2
- Average molar mass
- 221.3 g/mol
- Monoisotopic mass
- 221.0332917
Names & identifiers
- Preferred name
- Indole, 3-(1,3-dithiolan-2-yl)-
- IUPAC
- 3-(1,3-dithiolan-2-yl)-1H-indole
- English name
- 3-(1,3-Dithiolan-2-yl)-1H-indole
- Molecular formula
- C11H11NS2
- Molecular weight
- 221.34
Names & synonyms
INDOLE, 3-(1,3-DITHIOLAN-2-YL)-36104-60-6BRN 10753531,3-Dithiolane, 2-(3-indolyl)-(Indolyl-3)-2 dithiolanne-1,3 [French](Indolyl-3)-2 dithiolanne-1,3DTXSID80189685RefChem:349192DTXCID401121763-(1,3-dithiolan-2-yl)-1H-indole1H-Indole, 3-(1,3-dithiolan-2-yl)-2RZ4U5VRS9
Show more names
3-(1,3-dithiolan-2-yl)indole
2-(3'-Indolyl)-1,3-dithiolane
Database identifiers
- CAS
36104-60-6- PubChem CID
- 37366
- DTXSID
DTXSID80189685- UNII
- 2RZ4U5VRS9
- Nikkaji
- J41.055A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 444.2 · 444.2±45.0 °C(Predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Predicted)
- pka
- 16.25 · 16.25±0.30(Predicted)
- FDA UNII
- 2 RZ4U5VRS9 · 2RZ4U5VRS9
Chemistry & industry
Suppliers2 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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