4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile

C15H17NO3S2 — CID 23228762

IUPAC4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
SMILESCO[C@@H]1[C@@H]2O[C@H](CS[C@@H]2Sc2ccc(C#N)cc2)[C@H]1OC
InChIInChI=1S/C15H17NO3S2/c1-17-12-11-8-20-15(14(19-11)13(12)18-2)21-10-5-3-9(7-16)4-6-10/h3-6,11-15H,8H2,1-2H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyMLGRIDRGBJOQTF-NIFZNCRKSA-N
MW323.44 g/mol
LogP2.52
Rot. Bonds4

About 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile

4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile (PubChem CID 23228762) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
PubChem CID23228762
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
SMILESCO[C@@H]1[C@@H]2O[C@H](CS[C@@H]2Sc2ccc(C#N)cc2)[C@H]1OC
InChIInChI=1S/C15H17NO3S2/c1-17-12-11-8-20-15(14(19-11)13(12)18-2)21-10-5-3-9(7-16)4-6-10/h3-6,11-15H,8H2,1-2H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyMLGRIDRGBJOQTF-NIFZNCRKSA-N
XLogP2.52
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The IUPAC name of 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile (CID 23228762) is 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The canonical SMILES for 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile is CO[C@@H]1[C@@H]2O[C@H](CS[C@@H]2Sc2ccc(C#N)cc2)[C@H]1OC.
What is the InChIKey of 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
The InChIKey is MLGRIDRGBJOQTF-NIFZNCRKSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-17-12-11-8-20-15(14(19-11)13(12)18-2)21-10-5-3-9(7-16)4-6-10/h3-6,11-15H,8H2,1-2H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile?
4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile has a molecular weight of 323.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile is sourced from PubChem (CID 23228762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).