2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C14H18N2O2S2 — CID 2943068

IUPAC2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C14H18N2O2S2/c1-2-20(17,18)8-7-19-14-12(10-15)9-11-5-3-4-6-13(11)16-14/h9H,2-8H2,1H3
InChIKeyXKVGIRTZXPRDLZ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.36
Rot. Bonds5

About 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2943068) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2943068
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C14H18N2O2S2/c1-2-20(17,18)8-7-19-14-12(10-15)9-11-5-3-4-6-13(11)16-14/h9H,2-8H2,1H3
InChIKeyXKVGIRTZXPRDLZ-UHFFFAOYSA-N
XLogP2.36
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2943068) is 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XKVGIRTZXPRDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-2-20(17,18)8-7-19-14-12(10-15)9-11-5-3-4-6-13(11)16-14/h9H,2-8H2,1H3.
What are the key properties of 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 310.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2943068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).