6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile

C13H11ClN2O2S — CID 97157982

IUPAC6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile
SMILESN#Cc1cc(SC[C@@H](O)CO)nc2ccc(Cl)cc12
InChIInChI=1S/C13H11ClN2O2S/c14-9-1-2-12-11(4-9)8(5-15)3-13(16-12)19-7-10(18)6-17/h1-4,10,17-18H,6-7H2/t10-/m0/s1
InChIKeySYFHAMNBLNXQGQ-JTQLQIEISA-N
MW294.76 g/mol
LogP2.21
Rot. Bonds4

About 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile

6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile (PubChem CID 97157982) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile
PubChem CID97157982
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile
SMILESN#Cc1cc(SC[C@@H](O)CO)nc2ccc(Cl)cc12
InChIInChI=1S/C13H11ClN2O2S/c14-9-1-2-12-11(4-9)8(5-15)3-13(16-12)19-7-10(18)6-17/h1-4,10,17-18H,6-7H2/t10-/m0/s1
InChIKeySYFHAMNBLNXQGQ-JTQLQIEISA-N
XLogP2.21
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile
CID 133428131
6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile
CID 75440695
6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile
CID 133434714
6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile
CID 133429186
(2S)-2-[(6-chloro-4-cyanoquinolin-2-yl)amino]-3-hydroxy-N-methylpropanamide
CID 99783817
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763
(2R)-3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropane-1,2-diol
CID 97049200
2-(4-chlorophenyl)sulfanylquinoline-4-carbonitrile
CID 63885866
5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
CID 79682685
2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylpyridine-4-carbonitrile
CID 83076860
2-amino-4-(4-chlorophenyl)-6-(2,3-dihydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739870
6-chloro-2-[[1-(furan-2-yl)-3-hydroxypropyl]amino]quinoline-4-carbonitrile
CID 133490796

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile (CID 97157982) is 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile is N#Cc1cc(SC[C@@H](O)CO)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile?
The InChIKey is SYFHAMNBLNXQGQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-9-1-2-12-11(4-9)8(5-15)3-13(16-12)19-7-10(18)6-17/h1-4,10,17-18H,6-7H2/t10-/m0/s1.
What are the key properties of 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile?
6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile has a molecular weight of 294.76 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile is sourced from PubChem (CID 97157982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).