2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile

C15H13NOS — CID 21288345

IUPAC2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile
SMILESN#CCC1=C2C=CC=CC2SC2=C(C=CCC2)O1
InChIInChI=1S/C15H13NOS/c16-10-9-12-11-5-1-3-7-14(11)18-15-8-4-2-6-13(15)17-12/h1-3,5-7,14H,4,8-9H2
InChIKeyDSXXMIZHKNVRNR-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.97
Rot. Bonds1

About 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile

2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile (PubChem CID 21288345) 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-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile
PubChem CID21288345
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile
SMILESN#CCC1=C2C=CC=CC2SC2=C(C=CCC2)O1
InChIInChI=1S/C15H13NOS/c16-10-9-12-11-5-1-3-7-14(11)18-15-8-4-2-6-13(15)17-12/h1-3,5-7,14H,4,8-9H2
InChIKeyDSXXMIZHKNVRNR-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile?
The IUPAC name of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile (CID 21288345) is 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile.
What is the SMILES notation for 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile?
The canonical SMILES for 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile is N#CCC1=C2C=CC=CC2SC2=C(C=CCC2)O1.
What is the InChIKey of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile?
The InChIKey is DSXXMIZHKNVRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c16-10-9-12-11-5-1-3-7-14(11)18-15-8-4-2-6-13(15)17-12/h1-3,5-7,14H,4,8-9H2.
What are the key properties of 2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)acetonitrile?
2-(2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-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-6-yl)acetonitrile is sourced from PubChem (CID 21288345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).