[1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate

C15H15IN2OS2 — CID 156849470

IUPAC[1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate
SMILESCC(C)CC(SC#N)C(=O)c1ccc2c(ccn2SI)c1
InChIInChI=1S/C15H15IN2OS2/c1-10(2)7-14(20-9-17)15(19)12-3-4-13-11(8-12)5-6-18(13)21-16/h3-6,8,10,14H,7H2,1-2H3
InChIKeyJJKRUMCFVYABPX-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.30
Rot. Bonds6

About [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate

[1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate (PubChem CID 156849470) has the molecular formula C15H15IN2OS2 and a molecular weight of 430.34 g/mol. Its IUPAC name is [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate.

Molecular Properties

Compound Name[1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate
PubChem CID156849470
Molecular FormulaC15H15IN2OS2
Molecular Weight430.34 g/mol
Exact Mass429.97
IUPAC Name[1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate
SMILESCC(C)CC(SC#N)C(=O)c1ccc2c(ccn2SI)c1
InChIInChI=1S/C15H15IN2OS2/c1-10(2)7-14(20-9-17)15(19)12-3-4-13-11(8-12)5-6-18(13)21-16/h3-6,8,10,14H,7H2,1-2H3
InChIKeyJJKRUMCFVYABPX-UHFFFAOYSA-N
XLogP5.30
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate?
The IUPAC name of [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate (CID 156849470) is [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate.
What is the SMILES notation for [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate?
The canonical SMILES for [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate is CC(C)CC(SC#N)C(=O)c1ccc2c(ccn2SI)c1.
What is the InChIKey of [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate?
The InChIKey is JJKRUMCFVYABPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2OS2/c1-10(2)7-14(20-9-17)15(19)12-3-4-13-11(8-12)5-6-18(13)21-16/h3-6,8,10,14H,7H2,1-2H3.
What are the key properties of [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate?
[1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate has a molecular weight of 430.34 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate is sourced from PubChem (CID 156849470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).