2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine

C13H12OS — CID 70410493

IUPAC2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine
SMILESC1=CC2=CSC3=C(CCC=C3)OC2C=C1
InChIInChI=1S/C13H12OS/c1-2-6-11-10(5-1)9-15-13-8-4-3-7-12(13)14-11/h1-2,4-6,8-9,11H,3,7H2
InChIKeyMPNYJRORBQTVDQ-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.69
Rot. Bonds

About 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine

2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine (PubChem CID 70410493) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine.

Molecular Properties

Compound Name2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine
PubChem CID70410493
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine
SMILESC1=CC2=CSC3=C(CCC=C3)OC2C=C1
InChIInChI=1S/C13H12OS/c1-2-6-11-10(5-1)9-15-13-8-4-3-7-12(13)14-11/h1-2,4-6,8-9,11H,3,7H2
InChIKeyMPNYJRORBQTVDQ-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine?
The IUPAC name of 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine (CID 70410493) is 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine.
What is the SMILES notation for 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine?
The canonical SMILES for 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine is C1=CC2=CSC3=C(CCC=C3)OC2C=C1.
What is the InChIKey of 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine?
The InChIKey is MPNYJRORBQTVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-2-6-11-10(5-1)9-15-13-8-4-3-7-12(13)14-11/h1-2,4-6,8-9,11H,3,7H2.
What are the key properties of 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine?
2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine has a molecular weight of 216.31 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine is sourced from PubChem (CID 70410493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).