4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile

C13H9BrN2OS — CID 64691308

IUPAC4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2ccc(Br)cc2)ccn1
InChIInChI=1S/C13H9BrN2OS/c14-11-1-3-13(4-2-11)18(17)9-10-5-6-16-12(7-10)8-15/h1-7H,9H2
InChIKeyRILDFLPKHUTUFW-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.02
Rot. Bonds3

About 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile

4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile (PubChem CID 64691308) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
PubChem CID64691308
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2ccc(Br)cc2)ccn1
InChIInChI=1S/C13H9BrN2OS/c14-11-1-3-13(4-2-11)18(17)9-10-5-6-16-12(7-10)8-15/h1-7H,9H2
InChIKeyRILDFLPKHUTUFW-UHFFFAOYSA-N
XLogP3.02
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile (CID 64691308) is 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CS(=O)c2ccc(Br)cc2)ccn1.
What is the InChIKey of 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The InChIKey is RILDFLPKHUTUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-11-1-3-13(4-2-11)18(17)9-10-5-6-16-12(7-10)8-15/h1-7H,9H2.
What are the key properties of 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile has a molecular weight of 321.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 64691308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).