2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one

C13H14OS — CID 134987716

IUPAC2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one
SMILESO=C1CCC1C1(Sc2ccccc2)CC1
InChIInChI=1S/C13H14OS/c14-12-7-6-11(12)13(8-9-13)15-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyAWSDTBJANGXICI-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.29
Rot. Bonds3

About 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one

2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one (PubChem CID 134987716) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one.

Molecular Properties

Compound Name2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one
PubChem CID134987716
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one
SMILESO=C1CCC1C1(Sc2ccccc2)CC1
InChIInChI=1S/C13H14OS/c14-12-7-6-11(12)13(8-9-13)15-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyAWSDTBJANGXICI-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one?
The IUPAC name of 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one (CID 134987716) is 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one.
What is the SMILES notation for 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one?
The canonical SMILES for 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one is O=C1CCC1C1(Sc2ccccc2)CC1.
What is the InChIKey of 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one?
The InChIKey is AWSDTBJANGXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c14-12-7-6-11(12)13(8-9-13)15-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one?
2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one is sourced from PubChem (CID 134987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).