4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile

C13H13NO2S2 — CID 10684089

IUPAC4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
SMILESN#Cc1ccc(S[C@H]2SC[C@@H]3C[C@H](O)[C@H]2O3)cc1
InChIInChI=1S/C13H13NO2S2/c14-6-8-1-3-10(4-2-8)18-13-12-11(15)5-9(16-12)7-17-13/h1-4,9,11-13,15H,5,7H2/t9-,11-,12+,13+/m0/s1
InChIKeyHAVSBDBDBWATIS-FTYKPCCVSA-N
MW279.39 g/mol
LogP2.24
Rot. Bonds2

About 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile

4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile (PubChem CID 10684089) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
PubChem CID10684089
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
SMILESN#Cc1ccc(S[C@H]2SC[C@@H]3C[C@H](O)[C@H]2O3)cc1
InChIInChI=1S/C13H13NO2S2/c14-6-8-1-3-10(4-2-8)18-13-12-11(15)5-9(16-12)7-17-13/h1-4,9,11-13,15H,5,7H2/t9-,11-,12+,13+/m0/s1
InChIKeyHAVSBDBDBWATIS-FTYKPCCVSA-N
XLogP2.24
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The IUPAC name of 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile (CID 10684089) is 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The canonical SMILES for 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile is N#Cc1ccc(S[C@H]2SC[C@@H]3C[C@H](O)[C@H]2O3)cc1.
What is the InChIKey of 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The InChIKey is HAVSBDBDBWATIS-FTYKPCCVSA-N. The full InChI is InChI=1S/C13H13NO2S2/c14-6-8-1-3-10(4-2-8)18-13-12-11(15)5-9(16-12)7-17-13/h1-4,9,11-13,15H,5,7H2/t9-,11-,12+,13+/m0/s1.
What are the key properties of 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile is sourced from PubChem (CID 10684089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).