(1-methylindol-3-yl) thiocyanate

C10H8N2S — CID 10921283

IUPAC(1-methylindol-3-yl) thiocyanate
SMILESCn1cc(SC#N)c2ccccc21
InChIInChI=1S/C10H8N2S/c1-12-6-10(13-7-11)8-4-2-3-5-9(8)12/h2-6H,1H3
InChIKeyYJXBUBLBWMUGPJ-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.75
Rot. Bonds1

About (1-methylindol-3-yl) thiocyanate

(1-methylindol-3-yl) thiocyanate (PubChem CID 10921283) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1-methylindol-3-yl) thiocyanate.

Molecular Properties

Compound Name(1-methylindol-3-yl) thiocyanate
PubChem CID10921283
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name(1-methylindol-3-yl) thiocyanate
SMILESCn1cc(SC#N)c2ccccc21
InChIInChI=1S/C10H8N2S/c1-12-6-10(13-7-11)8-4-2-3-5-9(8)12/h2-6H,1H3
InChIKeyYJXBUBLBWMUGPJ-UHFFFAOYSA-N
XLogP2.75
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.75
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-methylindol-3-yl) thiocyanate?
The IUPAC name of (1-methylindol-3-yl) thiocyanate (CID 10921283) is (1-methylindol-3-yl) thiocyanate.
What is the SMILES notation for (1-methylindol-3-yl) thiocyanate?
The canonical SMILES for (1-methylindol-3-yl) thiocyanate is Cn1cc(SC#N)c2ccccc21.
What is the InChIKey of (1-methylindol-3-yl) thiocyanate?
The InChIKey is YJXBUBLBWMUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-12-6-10(13-7-11)8-4-2-3-5-9(8)12/h2-6H,1H3.
What are the key properties of (1-methylindol-3-yl) thiocyanate?
(1-methylindol-3-yl) thiocyanate has a molecular weight of 188.25 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-3-yl) thiocyanate is sourced from PubChem (CID 10921283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).