2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile

C20H18N2O2S — CID 40661638

IUPAC2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O2S/c21-12-11-15-5-8-18(9-6-15)24-13-17(23)14-25-20-10-7-16-3-1-2-4-19(16)22-20/h1-10,17,23H,11,13-14H2/t17-/m1/s1
InChIKeyKDEQCURIDGIGAP-QGZVFWFLSA-N
MW350.44 g/mol
LogP3.83
Rot. Bonds7

About 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile

2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile (PubChem CID 40661638) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile
PubChem CID40661638
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O2S/c21-12-11-15-5-8-18(9-6-15)24-13-17(23)14-25-20-10-7-16-3-1-2-4-19(16)22-20/h1-10,17,23H,11,13-14H2/t17-/m1/s1
InChIKeyKDEQCURIDGIGAP-QGZVFWFLSA-N
XLogP3.83
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 110887805
2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile
CID 125420604
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
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2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
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2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
CID 25324083
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
2-[4-[(2R)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740949
2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile (CID 40661638) is 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile is N#CCc1ccc(OC[C@@H](O)CSc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile?
The InChIKey is KDEQCURIDGIGAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N2O2S/c21-12-11-15-5-8-18(9-6-15)24-13-17(23)14-25-20-10-7-16-3-1-2-4-19(16)22-20/h1-10,17,23H,11,13-14H2/t17-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile?
2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile has a molecular weight of 350.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile is sourced from PubChem (CID 40661638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).