2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H5BrF3N3S — CID 79877678

IUPAC2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1Sc1ncccc1Br
InChIInChI=1S/C12H5BrF3N3S/c13-8-2-1-5-18-11(8)20-10-7(6-17)3-4-9(19-10)12(14,15)16/h1-5H
InChIKeyVBYIVEBEOUDYAA-UHFFFAOYSA-N
MW360.16 g/mol
LogP4.28
Rot. Bonds2

About 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 79877678) has the molecular formula C12H5BrF3N3S and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID79877678
Molecular FormulaC12H5BrF3N3S
Molecular Weight360.16 g/mol
Exact Mass358.93
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1Sc1ncccc1Br
InChIInChI=1S/C12H5BrF3N3S/c13-8-2-1-5-18-11(8)20-10-7(6-17)3-4-9(19-10)12(14,15)16/h1-5H
InChIKeyVBYIVEBEOUDYAA-UHFFFAOYSA-N
XLogP4.28
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Ethyl-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]nicotinonitrile
CID 660204
6-Ethylsulfanyl-[2,3']bipyridinyl-5-carbonitrile
CID 912276
2-[(4-Fluorophenyl)methylthio]-6-(4-pyridyl)pyridine-3-carbonitrile
CID 689378
4-[(3-Bromophenyl)methylthio]pyridine-2-carbonitrile
CID 483631
4-[(4-Bromophenyl)methylthio]pyridine-2-carbonitrile
CID 483632
Bis(5-(trifluoromethyl)pyridin-2-yl)sulfane
CID 2326271
2-Pyridin-4-ylsulfanyl-5-(trifluoromethyl)pyridine
CID 172433971
4,6-Dimethyl-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 683805
4,6-Dimethyl-2-[(pyridin-3-ylmethyl)sulfanyl]nicotinonitrile
CID 819696
4,6-Dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile
CID 2726036
2-(3-Bromo-benzylsulfanyl)-isonicotinonitrile
CID 477444
2-(4-Bromo-benzylsulfanyl)-isonicotinonitrile
CID 477445

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 79877678) is 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1Sc1ncccc1Br.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VBYIVEBEOUDYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF3N3S/c13-8-2-1-5-18-11(8)20-10-7(6-17)3-4-9(19-10)12(14,15)16/h1-5H.
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 360.16 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 79877678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).