6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile

C14H13ClN2OS — CID 133428131

IUPAC6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile
SMILESCC(O)C(C)Sc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H13ClN2OS/c1-8(18)9(2)19-14-5-10(7-16)12-6-11(15)3-4-13(12)17-14/h3-6,8-9,18H,1-2H3
InChIKeyWQYYYSIGJDXDJN-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.62
Rot. Bonds3

About 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile

6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile (PubChem CID 133428131) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile
PubChem CID133428131
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile
SMILESCC(O)C(C)Sc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H13ClN2OS/c1-8(18)9(2)19-14-5-10(7-16)12-6-11(15)3-4-13(12)17-14/h3-6,8-9,18H,1-2H3
InChIKeyWQYYYSIGJDXDJN-UHFFFAOYSA-N
XLogP3.62
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile
CID 97157982
6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile
CID 75440695
6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile
CID 133429186
6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile
CID 133434714
2-(4-chlorophenyl)sulfanylquinoline-4-carbonitrile
CID 63885866
2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile
CID 66138989
6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile
CID 133428808
(2S)-2-[(6-chloro-4-cyanoquinolin-2-yl)amino]-3-hydroxy-N-methylpropanamide
CID 99783817
6-chloro-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]quinoline-4-carbonitrile
CID 133337280
6-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-4-carbonitrile
CID 133410643
6-chloro-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]quinoline-4-carbonitrile
CID 133426254
2-chloro-6-methylquinoline-4-carbonitrile
CID 83638097

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile (CID 133428131) is 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile is CC(O)C(C)Sc1cc(C#N)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile?
The InChIKey is WQYYYSIGJDXDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-8(18)9(2)19-14-5-10(7-16)12-6-11(15)3-4-13(12)17-14/h3-6,8-9,18H,1-2H3.
What are the key properties of 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile?
6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile has a molecular weight of 292.79 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile is sourced from PubChem (CID 133428131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).