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

C12H12O3S — CID 4283726

IUPAC2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(Sc2ccccc2)C2COC1O2
InChIInChI=1S/C12H12O3S/c13-9-6-11(10-7-14-12(9)15-10)16-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2
InChIKeyDHCDASQHIRYVRW-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.86
Rot. Bonds2

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

2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 4283726) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID4283726
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(Sc2ccccc2)C2COC1O2
InChIInChI=1S/C12H12O3S/c13-9-6-11(10-7-14-12(9)15-10)16-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2
InChIKeyDHCDASQHIRYVRW-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 4283726) is 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CC(Sc2ccccc2)C2COC1O2.
What is the InChIKey of 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is DHCDASQHIRYVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c13-9-6-11(10-7-14-12(9)15-10)16-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2.
What are the key properties of 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 236.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 4283726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).