2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile

C11H14N2S — CID 59541679

IUPAC2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile
SMILESCC(C)(C)Sc1cccnc1CC#N
InChIInChI=1S/C11H14N2S/c1-11(2,3)14-10-5-4-8-13-9(10)6-7-12/h4-5,8H,6H2,1-3H3
InChIKeyTVXJARVZCRYKGJ-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.04
Rot. Bonds2

About 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile

2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile (PubChem CID 59541679) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile
PubChem CID59541679
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile
SMILESCC(C)(C)Sc1cccnc1CC#N
InChIInChI=1S/C11H14N2S/c1-11(2,3)14-10-5-4-8-13-9(10)6-7-12/h4-5,8H,6H2,1-3H3
InChIKeyTVXJARVZCRYKGJ-UHFFFAOYSA-N
XLogP3.04
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile?
The IUPAC name of 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile (CID 59541679) is 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile is CC(C)(C)Sc1cccnc1CC#N.
What is the InChIKey of 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile?
The InChIKey is TVXJARVZCRYKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-11(2,3)14-10-5-4-8-13-9(10)6-7-12/h4-5,8H,6H2,1-3H3.
What are the key properties of 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile?
2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile has a molecular weight of 206.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile is sourced from PubChem (CID 59541679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).