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

C15H20N2S2 — CID 3313460

IUPAC2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCSCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C15H20N2S2/c1-2-3-8-18-11-19-15-13(10-16)9-12-6-4-5-7-14(12)17-15/h9H,2-8,11H2,1H3
InChIKeyCDFUHOHUJMXBCS-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.41
Rot. Bonds6

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

2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3313460) has the molecular formula C15H20N2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3313460
Molecular FormulaC15H20N2S2
Molecular Weight292.47 g/mol
Exact Mass292.11
IUPAC Name2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCSCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C15H20N2S2/c1-2-3-8-18-11-19-15-13(10-16)9-12-6-4-5-7-14(12)17-15/h9H,2-8,11H2,1H3
InChIKeyCDFUHOHUJMXBCS-UHFFFAOYSA-N
XLogP4.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(octylsulfinylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313463
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112722589
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
2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112830284
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 845538
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-[butyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 54944687
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78830929

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3313460) is 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCCCSCSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CDFUHOHUJMXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S2/c1-2-3-8-18-11-19-15-13(10-16)9-12-6-4-5-7-14(12)17-15/h9H,2-8,11H2,1H3.
What are the key properties of 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 292.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3313460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).