3-phenylsulfanyloxan-4-one

C11H12O2S — CID 58991545

IUPAC3-phenylsulfanyloxan-4-one
SMILESO=C1CCOCC1Sc1ccccc1
InChIInChI=1S/C11H12O2S/c12-10-6-7-13-8-11(10)14-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyHXZOYENBWSYSCU-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.14
Rot. Bonds2

About 3-phenylsulfanyloxan-4-one

3-phenylsulfanyloxan-4-one (PubChem CID 58991545) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-phenylsulfanyloxan-4-one.

Molecular Properties

Compound Name3-phenylsulfanyloxan-4-one
PubChem CID58991545
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3-phenylsulfanyloxan-4-one
SMILESO=C1CCOCC1Sc1ccccc1
InChIInChI=1S/C11H12O2S/c12-10-6-7-13-8-11(10)14-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyHXZOYENBWSYSCU-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyloxan-4-one?
The IUPAC name of 3-phenylsulfanyloxan-4-one (CID 58991545) is 3-phenylsulfanyloxan-4-one.
What is the SMILES notation for 3-phenylsulfanyloxan-4-one?
The canonical SMILES for 3-phenylsulfanyloxan-4-one is O=C1CCOCC1Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanyloxan-4-one?
The InChIKey is HXZOYENBWSYSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-10-6-7-13-8-11(10)14-9-4-2-1-3-5-9/h1-5,11H,6-8H2.
What are the key properties of 3-phenylsulfanyloxan-4-one?
3-phenylsulfanyloxan-4-one has a molecular weight of 208.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyloxan-4-one is sourced from PubChem (CID 58991545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).