[6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate

C10H7F3N2OS — CID 10848903

IUPAC[6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate
SMILESN#CSc1cc2c(cc1OC(F)(F)F)NCC2
InChIInChI=1S/C10H7F3N2OS/c11-10(12,13)16-8-4-7-6(1-2-15-7)3-9(8)17-5-14/h3-4,15H,1-2H2
InChIKeyCAFZMDQOOXJMNZ-UHFFFAOYSA-N
MW260.24 g/mol
LogP3.13
Rot. Bonds2

About [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate

[6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate (PubChem CID 10848903) has the molecular formula C10H7F3N2OS and a molecular weight of 260.24 g/mol. Its IUPAC name is [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate.

Molecular Properties

Compound Name[6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate
PubChem CID10848903
Molecular FormulaC10H7F3N2OS
Molecular Weight260.24 g/mol
Exact Mass260.02
IUPAC Name[6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate
SMILESN#CSc1cc2c(cc1OC(F)(F)F)NCC2
InChIInChI=1S/C10H7F3N2OS/c11-10(12,13)16-8-4-7-6(1-2-15-7)3-9(8)17-5-14/h3-4,15H,1-2H2
InChIKeyCAFZMDQOOXJMNZ-UHFFFAOYSA-N
XLogP3.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate
CID 175674940
7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride
CID 71432329
5-methoxy-2,3-dihydro-1H-indol-6-amine
CID 72710379
5-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indole
CID 84699877
6-bromo-5-methylsulfanyl-2,3-dihydro-1H-indole
CID 10562221
N-[2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]-2,3-dihydro-1H-indole-5-carboxamide
CID 164734969
1-iodo-3,5,6,7-tetrahydro-2H-pyrrolo[2,3-f]indole
CID 145123011
6-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 162368247
N-(2,3-dihydro-1H-indol-5-yl)-2,2,3,3-tetrafluoropropanamide;hydrochloride
CID 119473799
6-fluoro-2,3-dihydro-1H-indol-5-amine
CID 82417148
5-piperazin-1-ylsulfanyl-2,3-dihydro-1H-indole
CID 176938208
5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole
CID 107289622

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate?
The IUPAC name of [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate (CID 10848903) is [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate.
What is the SMILES notation for [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate?
The canonical SMILES for [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate is N#CSc1cc2c(cc1OC(F)(F)F)NCC2.
What is the InChIKey of [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate?
The InChIKey is CAFZMDQOOXJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2OS/c11-10(12,13)16-8-4-7-6(1-2-15-7)3-9(8)17-5-14/h3-4,15H,1-2H2.
What are the key properties of [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate?
[6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate has a molecular weight of 260.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethoxy)-2,3-dihydro-1H-indol-5-yl] thiocyanate is sourced from PubChem (CID 10848903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).