2-cyclobutylsulfanylbenzonitrile

C11H11NS — CID 117281596

IUPAC2-cyclobutylsulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1CCC1
InChIInChI=1S/C11H11NS/c12-8-9-4-1-2-7-11(9)13-10-5-3-6-10/h1-2,4,7,10H,3,5-6H2
InChIKeyYNIOIFPGTAEATM-UHFFFAOYSA-N
MW189.28 g/mol
LogP3.20
Rot. Bonds2

About 2-cyclobutylsulfanylbenzonitrile

2-cyclobutylsulfanylbenzonitrile (PubChem CID 117281596) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-cyclobutylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-cyclobutylsulfanylbenzonitrile
PubChem CID117281596
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name2-cyclobutylsulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1CCC1
InChIInChI=1S/C11H11NS/c12-8-9-4-1-2-7-11(9)13-10-5-3-6-10/h1-2,4,7,10H,3,5-6H2
InChIKeyYNIOIFPGTAEATM-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylsulfanylbenzonitrile?
The IUPAC name of 2-cyclobutylsulfanylbenzonitrile (CID 117281596) is 2-cyclobutylsulfanylbenzonitrile.
What is the SMILES notation for 2-cyclobutylsulfanylbenzonitrile?
The canonical SMILES for 2-cyclobutylsulfanylbenzonitrile is N#Cc1ccccc1SC1CCC1.
What is the InChIKey of 2-cyclobutylsulfanylbenzonitrile?
The InChIKey is YNIOIFPGTAEATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c12-8-9-4-1-2-7-11(9)13-10-5-3-6-10/h1-2,4,7,10H,3,5-6H2.
What are the key properties of 2-cyclobutylsulfanylbenzonitrile?
2-cyclobutylsulfanylbenzonitrile has a molecular weight of 189.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylsulfanylbenzonitrile is sourced from PubChem (CID 117281596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).