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

C17H16N2OS — CID 1160045

IUPAC2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1S(=O)Cc1ccccc1)CCCC2
InChIInChI=1S/C17H16N2OS/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)21(20)12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyXKBSDBNYNNLYGB-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.14
Rot. Bonds3

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

2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1160045) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1160045
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1S(=O)Cc1ccccc1)CCCC2
InChIInChI=1S/C17H16N2OS/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)21(20)12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyXKBSDBNYNNLYGB-UHFFFAOYSA-N
XLogP3.14
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1160045) is 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1S(=O)Cc1ccccc1)CCCC2.
What is the InChIKey of 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XKBSDBNYNNLYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)21(20)12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2.
What are the key properties of 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 296.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1160045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).