2-tert-butylsulfanylbenzonitrile

C11H13NS — CID 19076696

IUPAC2-tert-butylsulfanylbenzonitrile
SMILESCC(C)(C)Sc1ccccc1C#N
InChIInChI=1S/C11H13NS/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-7H,1-3H3
InChIKeyKPYXPHNDRNMZGJ-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.45
Rot. Bonds1

About 2-tert-butylsulfanylbenzonitrile

2-tert-butylsulfanylbenzonitrile (PubChem CID 19076696) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-tert-butylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-tert-butylsulfanylbenzonitrile
PubChem CID19076696
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-tert-butylsulfanylbenzonitrile
SMILESCC(C)(C)Sc1ccccc1C#N
InChIInChI=1S/C11H13NS/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-7H,1-3H3
InChIKeyKPYXPHNDRNMZGJ-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylbenzonitrile?
The IUPAC name of 2-tert-butylsulfanylbenzonitrile (CID 19076696) is 2-tert-butylsulfanylbenzonitrile.
What is the SMILES notation for 2-tert-butylsulfanylbenzonitrile?
The canonical SMILES for 2-tert-butylsulfanylbenzonitrile is CC(C)(C)Sc1ccccc1C#N.
What is the InChIKey of 2-tert-butylsulfanylbenzonitrile?
The InChIKey is KPYXPHNDRNMZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-7H,1-3H3.
What are the key properties of 2-tert-butylsulfanylbenzonitrile?
2-tert-butylsulfanylbenzonitrile has a molecular weight of 191.30 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylbenzonitrile is sourced from PubChem (CID 19076696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).