2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile

C15H13NOS — CID 21288332

IUPAC2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile
SMILESN#CCC1=CC2=COC3=C(CCC=C3)SC2C=C1
InChIInChI=1S/C15H13NOS/c16-8-7-11-5-6-14-12(9-11)10-17-13-3-1-2-4-15(13)18-14/h1,3,5-6,9-10,14H,2,4,7H2
InChIKeyJHCGIAVNAYSQDN-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.97
Rot. Bonds1

About 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile

2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile (PubChem CID 21288332) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile
PubChem CID21288332
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile
SMILESN#CCC1=CC2=COC3=C(CCC=C3)SC2C=C1
InChIInChI=1S/C15H13NOS/c16-8-7-11-5-6-14-12(9-11)10-17-13-3-1-2-4-15(13)18-14/h1,3,5-6,9-10,14H,2,4,7H2
InChIKeyJHCGIAVNAYSQDN-UHFFFAOYSA-N
XLogP3.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile?
The IUPAC name of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile (CID 21288332) is 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile.
What is the SMILES notation for 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile?
The canonical SMILES for 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile is N#CCC1=CC2=COC3=C(CCC=C3)SC2C=C1.
What is the InChIKey of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile?
The InChIKey is JHCGIAVNAYSQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c16-8-7-11-5-6-14-12(9-11)10-17-13-3-1-2-4-15(13)18-14/h1,3,5-6,9-10,14H,2,4,7H2.
What are the key properties of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile?
2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile has a molecular weight of 255.34 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-8-yl)acetonitrile is sourced from PubChem (CID 21288332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).