2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C16H14O3S — CID 3984493

IUPAC2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(Sc2ccc3ccccc3c2)C2COC1O2
InChIInChI=1S/C16H14O3S/c17-13-8-15(14-9-18-16(13)19-14)20-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,14-16H,8-9H2
InChIKeyOBZNVVCPILGKNR-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.01
Rot. Bonds2

About 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 3984493) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID3984493
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(Sc2ccc3ccccc3c2)C2COC1O2
InChIInChI=1S/C16H14O3S/c17-13-8-15(14-9-18-16(13)19-14)20-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,14-16H,8-9H2
InChIKeyOBZNVVCPILGKNR-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 3984493) is 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CC(Sc2ccc3ccccc3c2)C2COC1O2.
What is the InChIKey of 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is OBZNVVCPILGKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c17-13-8-15(14-9-18-16(13)19-14)20-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,14-16H,8-9H2.
What are the key properties of 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 286.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 3984493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).