3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C20H20OS — CID 171973359

IUPAC3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccc4c5c(cccc35)CC4)CC1CCC2
InChIInChI=1S/C20H20OS/c21-22-16-4-2-5-17(22)12-15(11-16)18-10-9-14-8-7-13-3-1-6-19(18)20(13)14/h1,3,6,9-11,16-17H,2,4-5,7-8,12H2
InChIKeyLCQOMXIIFOUAHW-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.40
Rot. Bonds1

About 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171973359) has the molecular formula C20H20OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171973359
Molecular FormulaC20H20OS
Molecular Weight308.45 g/mol
Exact Mass308.12
IUPAC Name3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccc4c5c(cccc35)CC4)CC1CCC2
InChIInChI=1S/C20H20OS/c21-22-16-4-2-5-17(22)12-15(11-16)18-10-9-14-8-7-13-3-1-6-19(18)20(13)14/h1,3,6,9-11,16-17H,2,4-5,7-8,12H2
InChIKeyLCQOMXIIFOUAHW-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171973359) is 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is O=S1C2C=C(c3ccc4c5c(cccc35)CC4)CC1CCC2.
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is LCQOMXIIFOUAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20OS/c21-22-16-4-2-5-17(22)12-15(11-16)18-10-9-14-8-7-13-3-1-6-19(18)20(13)14/h1,3,6,9-11,16-17H,2,4-5,7-8,12H2.
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 308.45 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroacenaphthylen-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171973359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).