2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H16N2OS — CID 3156248

IUPAC2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C18H16N2OS/c19-11-15-10-14-8-4-5-9-16(14)20-18(15)22-12-17(21)13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyBUDKHHRNOCRLQK-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.81
Rot. Bonds4

About 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3156248) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3156248
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C18H16N2OS/c19-11-15-10-14-8-4-5-9-16(14)20-18(15)22-12-17(21)13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyBUDKHHRNOCRLQK-UHFFFAOYSA-N
XLogP3.81
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3156248) is 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCC(=O)c1ccccc1)CCCC2.
What is the InChIKey of 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BUDKHHRNOCRLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c19-11-15-10-14-8-4-5-9-16(14)20-18(15)22-12-17(21)13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2.
What are the key properties of 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 308.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3156248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).