1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile

C14H9NO2S — CID 21288343

IUPAC1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile
SMILESN#CC1=CC2=COC3=C(SC2C=C1)C(=O)CC=C3
InChIInChI=1S/C14H9NO2S/c15-7-9-4-5-13-10(6-9)8-17-12-3-1-2-11(16)14(12)18-13/h1,3-6,8,13H,2H2
InChIKeyPFSXKWJHNCLBKL-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.76
Rot. Bonds

About 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile

1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile (PubChem CID 21288343) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile.

Molecular Properties

Compound Name1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile
PubChem CID21288343
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile
SMILESN#CC1=CC2=COC3=C(SC2C=C1)C(=O)CC=C3
InChIInChI=1S/C14H9NO2S/c15-7-9-4-5-13-10(6-9)8-17-12-3-1-2-11(16)14(12)18-13/h1,3-6,8,13H,2H2
InChIKeyPFSXKWJHNCLBKL-UHFFFAOYSA-N
XLogP2.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile?
The IUPAC name of 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile (CID 21288343) is 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile.
What is the SMILES notation for 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile?
The canonical SMILES for 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile is N#CC1=CC2=COC3=C(SC2C=C1)C(=O)CC=C3.
What is the InChIKey of 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile?
The InChIKey is PFSXKWJHNCLBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c15-7-9-4-5-13-10(6-9)8-17-12-3-1-2-11(16)14(12)18-13/h1,3-6,8,13H,2H2.
What are the key properties of 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile?
1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile is sourced from PubChem (CID 21288343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).