[1-(4-chlorophenyl)indol-3-yl] thiocyanate

C15H9ClN2S — CID 127048222

IUPAC[1-(4-chlorophenyl)indol-3-yl] thiocyanate
SMILESN#CSc1cn(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C15H9ClN2S/c16-11-5-7-12(8-6-11)18-9-15(19-10-17)13-3-1-2-4-14(13)18/h1-9H
InChIKeyHJMVYINGTGBMMY-UHFFFAOYSA-N
MW284.77 g/mol
LogP4.86
Rot. Bonds2

About [1-(4-chlorophenyl)indol-3-yl] thiocyanate

[1-(4-chlorophenyl)indol-3-yl] thiocyanate (PubChem CID 127048222) has the molecular formula C15H9ClN2S and a molecular weight of 284.77 g/mol. Its IUPAC name is [1-(4-chlorophenyl)indol-3-yl] thiocyanate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)indol-3-yl] thiocyanate
PubChem CID127048222
Molecular FormulaC15H9ClN2S
Molecular Weight284.77 g/mol
Exact Mass284.02
IUPAC Name[1-(4-chlorophenyl)indol-3-yl] thiocyanate
SMILESN#CSc1cn(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C15H9ClN2S/c16-11-5-7-12(8-6-11)18-9-15(19-10-17)13-3-1-2-4-14(13)18/h1-9H
InChIKeyHJMVYINGTGBMMY-UHFFFAOYSA-N
XLogP4.86
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)indol-3-yl] thiocyanate?
The IUPAC name of [1-(4-chlorophenyl)indol-3-yl] thiocyanate (CID 127048222) is [1-(4-chlorophenyl)indol-3-yl] thiocyanate.
What is the SMILES notation for [1-(4-chlorophenyl)indol-3-yl] thiocyanate?
The canonical SMILES for [1-(4-chlorophenyl)indol-3-yl] thiocyanate is N#CSc1cn(-c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of [1-(4-chlorophenyl)indol-3-yl] thiocyanate?
The InChIKey is HJMVYINGTGBMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S/c16-11-5-7-12(8-6-11)18-9-15(19-10-17)13-3-1-2-4-14(13)18/h1-9H.
What are the key properties of [1-(4-chlorophenyl)indol-3-yl] thiocyanate?
[1-(4-chlorophenyl)indol-3-yl] thiocyanate has a molecular weight of 284.77 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)indol-3-yl] thiocyanate is sourced from PubChem (CID 127048222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).