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

C13H14N2OS — CID 2885672

IUPAC2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C13H14N2OS/c1-9(16)8-17-13-11(7-14)6-10-4-2-3-5-12(10)15-13/h6H,2-5,8H2,1H3
InChIKeyGAGZJXNTFGZCDT-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.51
Rot. Bonds3

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

2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2885672) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2885672
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C13H14N2OS/c1-9(16)8-17-13-11(7-14)6-10-4-2-3-5-12(10)15-13/h6H,2-5,8H2,1H3
InChIKeyGAGZJXNTFGZCDT-UHFFFAOYSA-N
XLogP2.51
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78831023
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293142
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
2-[[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 78831119
N-(5-chloro-2-cyanophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830896

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2885672) is 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(=O)CSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GAGZJXNTFGZCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9(16)8-17-13-11(7-14)6-10-4-2-3-5-12(10)15-13/h6H,2-5,8H2,1H3.
What are the key properties of 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 246.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2885672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).