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

C13H16N2O2S — CID 112722589

IUPAC2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(O)CO)CCCC2
InChIInChI=1S/C13H16N2O2S/c14-6-10-5-9-3-1-2-4-12(9)15-13(10)18-8-11(17)7-16/h5,11,16-17H,1-4,7-8H2
InChIKeyABBGKQARRJWHAM-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.28
Rot. Bonds4

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

2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 112722589) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID112722589
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(O)CO)CCCC2
InChIInChI=1S/C13H16N2O2S/c14-6-10-5-9-3-1-2-4-12(9)15-13(10)18-8-11(17)7-16/h5,11,16-17H,1-4,7-8H2
InChIKeyABBGKQARRJWHAM-UHFFFAOYSA-N
XLogP1.28
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7439354
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313460
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
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78831023
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-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 112722589) is 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCC(O)CO)CCCC2.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ABBGKQARRJWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-6-10-5-9-3-1-2-4-12(9)15-13(10)18-8-11(17)7-16/h5,11,16-17H,1-4,7-8H2.
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 112722589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).