2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile

C14H11NOS — CID 21288325

IUPAC2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile
SMILESN#CC1=CCCC2=C1OC=C1C=CC=CC1S2
InChIInChI=1S/C14H11NOS/c15-8-10-5-3-7-13-14(10)16-9-11-4-1-2-6-12(11)17-13/h1-2,4-6,9,12H,3,7H2
InChIKeyPHUKECPWGRTVKK-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.58
Rot. Bonds

About 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile

2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile (PubChem CID 21288325) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile.

Molecular Properties

Compound Name2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile
PubChem CID21288325
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile
SMILESN#CC1=CCCC2=C1OC=C1C=CC=CC1S2
InChIInChI=1S/C14H11NOS/c15-8-10-5-3-7-13-14(10)16-9-11-4-1-2-6-12(11)17-13/h1-2,4-6,9,12H,3,7H2
InChIKeyPHUKECPWGRTVKK-UHFFFAOYSA-N
XLogP3.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine
CID 21288324
2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile
CID 21288332
1-Oxo-2,10a-dihydrobenzo[c][1,5]benzoxathiepine-8-carbonitrile
CID 21288343
2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile
CID 21288345
2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carbonitrile
CID 21288352

Frequently Asked Questions

What is the IUPAC name of 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile?
The IUPAC name of 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile (CID 21288325) is 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile.
What is the SMILES notation for 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile?
The canonical SMILES for 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile is N#CC1=CCCC2=C1OC=C1C=CC=CC1S2.
What is the InChIKey of 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile?
The InChIKey is PHUKECPWGRTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c15-8-10-5-3-7-13-14(10)16-9-11-4-1-2-6-12(11)17-13/h1-2,4-6,9,12H,3,7H2.
What are the key properties of 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile?
2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile has a molecular weight of 241.32 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile is sourced from PubChem (CID 21288325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).