2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C16H14N2S — CID 681250

IUPAC2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccccc1)CCC2
InChIInChI=1S/C16H14N2S/c17-10-14-9-13-7-4-8-15(13)18-16(14)19-11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,11H2
InChIKeyXKCTWSPTFNMSQW-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.73
Rot. Bonds3

About 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 681250) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID681250
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccccc1)CCC2
InChIInChI=1S/C16H14N2S/c17-10-14-9-13-7-4-8-15(13)18-16(14)19-11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,11H2
InChIKeyXKCTWSPTFNMSQW-UHFFFAOYSA-N
XLogP3.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 681250) is 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SCc1ccccc1)CCC2.
What is the InChIKey of 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is XKCTWSPTFNMSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c17-10-14-9-13-7-4-8-15(13)18-16(14)19-11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,11H2.
What are the key properties of 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 266.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 681250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).