2-tert-butyl-4-thionitrosobenzonitrile

C11H12N2S — CID 90070835

IUPAC2-tert-butyl-4-thionitrosobenzonitrile
SMILESCC(C)(C)c1cc(N=S)ccc1C#N
InChIInChI=1S/C11H12N2S/c1-11(2,3)10-6-9(13-14)5-4-8(10)7-12/h4-6H,1-3H3
InChIKeyFKNPLLFRUDFPSB-UHFFFAOYSA-N
MW204.30 g/mol
LogP3.22
Rot. Bonds1

About 2-tert-butyl-4-thionitrosobenzonitrile

2-tert-butyl-4-thionitrosobenzonitrile (PubChem CID 90070835) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 2-tert-butyl-4-thionitrosobenzonitrile.

Molecular Properties

Compound Name2-tert-butyl-4-thionitrosobenzonitrile
PubChem CID90070835
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name2-tert-butyl-4-thionitrosobenzonitrile
SMILESCC(C)(C)c1cc(N=S)ccc1C#N
InChIInChI=1S/C11H12N2S/c1-11(2,3)10-6-9(13-14)5-4-8(10)7-12/h4-6H,1-3H3
InChIKeyFKNPLLFRUDFPSB-UHFFFAOYSA-N
XLogP3.22
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-thionitrosobenzonitrile?
The IUPAC name of 2-tert-butyl-4-thionitrosobenzonitrile (CID 90070835) is 2-tert-butyl-4-thionitrosobenzonitrile.
What is the SMILES notation for 2-tert-butyl-4-thionitrosobenzonitrile?
The canonical SMILES for 2-tert-butyl-4-thionitrosobenzonitrile is CC(C)(C)c1cc(N=S)ccc1C#N.
What is the InChIKey of 2-tert-butyl-4-thionitrosobenzonitrile?
The InChIKey is FKNPLLFRUDFPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-11(2,3)10-6-9(13-14)5-4-8(10)7-12/h4-6H,1-3H3.
What are the key properties of 2-tert-butyl-4-thionitrosobenzonitrile?
2-tert-butyl-4-thionitrosobenzonitrile has a molecular weight of 204.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-thionitrosobenzonitrile is sourced from PubChem (CID 90070835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).