3-Thiocyanatoindole
Basic information
- CAS
23706-25-4- Standard SMILES
N#CSc1c[nH]c2ccccc12- InChIKey
UUVFLDAVBAEABK-UHFFFAOYSA-N- Molecular formula
- C9H6N2S
- Average molar mass
- 174.22 g/mol
- Monoisotopic mass
- 174.02516937
Names & identifiers
- Preferred name
- 3-Thiocyanatoindole
- IUPAC
- 1H-indol-3-yl thiocyanate
- English name
- 1H-Indole-3-ylthio cyanide
- Molecular formula
- C9H6N2S
- Molecular weight
- 174.22
Names & synonyms
3-Thiocyanatoindole23706-25-4Thiocyanic acid, 1H-indol-3-yl esterThiocyanic acid, indol-3-yl esterDTXSID80301623RefChem:95473DTXCID30252757UUVFLDAVBAEABK-UHFFFAOYSA-N1H-Indol-3-yl thiocyanate3-Thiocyanato-1H-indole3-thiocyano indoleNSC144993
Show more names
3-(Cyanothio)-1H-indole1H-Indole-3-ylthio cyanideThiocyanic acid 1H-indol-3-yl ester
1H-Indol-3-yl thiocyanate #CHEMBL3824283SCHEMBL16789820NSC-144993
Database identifiers
- CAS
23706-25-4- PubChem CID
- 286536
- DTXSID
DTXSID80301623- ChEMBL
CHEMBL3824283- Nikkaji
- J121.950B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Melting point
- 73 · 73-76 °C
- Boiling point
- 389.4 · 389.4±15.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 14.82 · 14.82±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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