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

C14H15NO2S2 — CID 23228439

IUPAC4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
SMILESCO[C@H]1C[C@H]2CS[C@H](Sc3ccc(C#N)cc3)[C@H]1O2
InChIInChI=1S/C14H15NO2S2/c1-16-12-6-10-8-18-14(13(12)17-10)19-11-4-2-9(7-15)3-5-11/h2-5,10,12-14H,6,8H2,1H3/t10-,12-,13-,14+/m0/s1
InChIKeyMZCGJWNJHQIWKN-DOERSZECSA-N
MW293.41 g/mol
LogP2.90
Rot. Bonds3

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

4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile (PubChem CID 23228439) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
PubChem CID23228439
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
SMILESCO[C@H]1C[C@H]2CS[C@H](Sc3ccc(C#N)cc3)[C@H]1O2
InChIInChI=1S/C14H15NO2S2/c1-16-12-6-10-8-18-14(13(12)17-10)19-11-4-2-9(7-15)3-5-11/h2-5,10,12-14H,6,8H2,1H3/t10-,12-,13-,14+/m0/s1
InChIKeyMZCGJWNJHQIWKN-DOERSZECSA-N
XLogP2.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The IUPAC name of 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile (CID 23228439) is 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The canonical SMILES for 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile is CO[C@H]1C[C@H]2CS[C@H](Sc3ccc(C#N)cc3)[C@H]1O2.
What is the InChIKey of 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The InChIKey is MZCGJWNJHQIWKN-DOERSZECSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-16-12-6-10-8-18-14(13(12)17-10)19-11-4-2-9(7-15)3-5-11/h2-5,10,12-14H,6,8H2,1H3/t10-,12-,13-,14+/m0/s1.
What are the key properties of 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile has a molecular weight of 293.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile is sourced from PubChem (CID 23228439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).