2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C14H15N3S — CID 658114

IUPAC2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#CCSc1nc2c(cc1C#N)CCCCCC2
InChIInChI=1S/C14H15N3S/c15-7-8-18-14-12(10-16)9-11-5-3-1-2-4-6-13(11)17-14/h9H,1-6,8H2
InChIKeyYUPFXTDYQZUYSA-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.23
Rot. Bonds2

About 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 658114) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID658114
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#CCSc1nc2c(cc1C#N)CCCCCC2
InChIInChI=1S/C14H15N3S/c15-7-8-18-14-12(10-16)9-11-5-3-1-2-4-6-13(11)17-14/h9H,1-6,8H2
InChIKeyYUPFXTDYQZUYSA-UHFFFAOYSA-N
XLogP3.23
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
CID 676604
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
2-[(cyanomethyl)sulfanyl]-4-(cyclohex-3-en-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
CID 652153
2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 681230
2-(benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 681250
4,6-Diphenyl-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
CID 1725159
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-[(3-Methylphenyl)sulfanyl]-6-phenylnicotinonitrile
CID 2765222
2-(Methylsulfonyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2942418
4,6-Dimethyl-2-(2-piperidylethylthio)pyridine-3-carbonitrile
CID 725545
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 658114) is 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is N#CCSc1nc2c(cc1C#N)CCCCCC2.
What is the InChIKey of 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is YUPFXTDYQZUYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c15-7-8-18-14-12(10-16)9-11-5-3-1-2-4-6-13(11)17-14/h9H,1-6,8H2.
What are the key properties of 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 658114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).