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

C19H28N2OS2 — CID 3313463

IUPAC2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCCCCCS(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C19H28N2OS2/c1-2-3-4-5-6-9-12-24(22)15-23-19-17(14-20)13-16-10-7-8-11-18(16)21-19/h13H,2-12,15H2,1H3
InChIKeyCNVGGYPJLBPJBB-UHFFFAOYSA-N
MW364.58 g/mol
LogP4.99
Rot. Bonds10

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

2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3313463) has the molecular formula C19H28N2OS2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3313463
Molecular FormulaC19H28N2OS2
Molecular Weight364.58 g/mol
Exact Mass364.16
IUPAC Name2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCCCCCS(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C19H28N2OS2/c1-2-3-4-5-6-9-12-24(22)15-23-19-17(14-20)13-16-10-7-8-11-18(16)21-19/h13H,2-12,15H2,1H3
InChIKeyCNVGGYPJLBPJBB-UHFFFAOYSA-N
XLogP4.99
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313460
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112830284
2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112722589
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 845538
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78831023

Frequently Asked Questions

What is the IUPAC name of 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3313463) is 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCCCCCCCS(=O)CSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CNVGGYPJLBPJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS2/c1-2-3-4-5-6-9-12-24(22)15-23-19-17(14-20)13-16-10-7-8-11-18(16)21-19/h13H,2-12,15H2,1H3.
What are the key properties of 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 364.58 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3313463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).