4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile

C14H11BrN2S — CID 102924874

IUPAC4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
SMILESCc1cc(C)nc(Sc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C14H11BrN2S/c1-9-5-10(2)17-14(6-9)18-13-7-12(15)4-3-11(13)8-16/h3-7H,1-2H3
InChIKeyVOCRNTSJTHTUOU-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.48
Rot. Bonds2

About 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile

4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile (PubChem CID 102924874) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
PubChem CID102924874
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
SMILESCc1cc(C)nc(Sc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C14H11BrN2S/c1-9-5-10(2)17-14(6-9)18-13-7-12(15)4-3-11(13)8-16/h3-7H,1-2H3
InChIKeyVOCRNTSJTHTUOU-UHFFFAOYSA-N
XLogP4.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile?
The IUPAC name of 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile (CID 102924874) is 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile?
The canonical SMILES for 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile is Cc1cc(C)nc(Sc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile?
The InChIKey is VOCRNTSJTHTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-9-5-10(2)17-14(6-9)18-13-7-12(15)4-3-11(13)8-16/h3-7H,1-2H3.
What are the key properties of 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile?
4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile has a molecular weight of 319.23 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile is sourced from PubChem (CID 102924874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).