3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one

C18H16O3S — CID 21389315

IUPAC3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one
SMILESO=C1c2ccccc2CSc2cc(CC3OCCO3)ccc21
InChIInChI=1S/C18H16O3S/c19-18-14-4-2-1-3-13(14)11-22-16-9-12(5-6-15(16)18)10-17-20-7-8-21-17/h1-6,9,17H,7-8,10-11H2
InChIKeyCYTHDXXXFRDFQG-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.44
Rot. Bonds2

About 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one

3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 21389315) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one
PubChem CID21389315
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one
SMILESO=C1c2ccccc2CSc2cc(CC3OCCO3)ccc21
InChIInChI=1S/C18H16O3S/c19-18-14-4-2-1-3-13(14)11-22-16-9-12(5-6-15(16)18)10-17-20-7-8-21-17/h1-6,9,17H,7-8,10-11H2
InChIKeyCYTHDXXXFRDFQG-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one (CID 21389315) is 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one is O=C1c2ccccc2CSc2cc(CC3OCCO3)ccc21.
What is the InChIKey of 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is CYTHDXXXFRDFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-18-14-4-2-1-3-13(14)11-22-16-9-12(5-6-15(16)18)10-17-20-7-8-21-17/h1-6,9,17H,7-8,10-11H2.
What are the key properties of 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one?
3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 312.39 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 21389315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).