4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile

C17H16N2O4S — CID 67292252

IUPAC4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccc2O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H16N2O4S/c18-8-10-3-5-11(6-4-10)14-13(2-1-7-19-14)23-17-16(22)15(21)12(20)9-24-17/h1-7,12,15-17,20-22H,9H2/t12-,15+,16-,17+/m1/s1
InChIKeyMUXCFQRUSUZQNW-ZFVVBOAOSA-N
MW344.39 g/mol
LogP1.15
Rot. Bonds3

About 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile

4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile (PubChem CID 67292252) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile
PubChem CID67292252
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccc2O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H16N2O4S/c18-8-10-3-5-11(6-4-10)14-13(2-1-7-19-14)23-17-16(22)15(21)12(20)9-24-17/h1-7,12,15-17,20-22H,9H2/t12-,15+,16-,17+/m1/s1
InChIKeyMUXCFQRUSUZQNW-ZFVVBOAOSA-N
XLogP1.15
TPSA106.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile (CID 67292252) is 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2ncccc2O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile?
The InChIKey is MUXCFQRUSUZQNW-ZFVVBOAOSA-N. The full InChI is InChI=1S/C17H16N2O4S/c18-8-10-3-5-11(6-4-10)14-13(2-1-7-19-14)23-17-16(22)15(21)12(20)9-24-17/h1-7,12,15-17,20-22H,9H2/t12-,15+,16-,17+/m1/s1.
What are the key properties of 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile?
4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile has a molecular weight of 344.39 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile is sourced from PubChem (CID 67292252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).