3-(phenylsulfanylmethyl)cyclobutan-1-one

C11H12OS — CID 11148227

IUPAC3-(phenylsulfanylmethyl)cyclobutan-1-one
SMILESO=C1CC(CSc2ccccc2)C1
InChIInChI=1S/C11H12OS/c12-10-6-9(7-10)8-13-11-4-2-1-3-5-11/h1-5,9H,6-8H2
InChIKeyVVHDKZFBJPAXOI-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.76
Rot. Bonds3

About 3-(phenylsulfanylmethyl)cyclobutan-1-one

3-(phenylsulfanylmethyl)cyclobutan-1-one (PubChem CID 11148227) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)cyclobutan-1-one
PubChem CID11148227
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name3-(phenylsulfanylmethyl)cyclobutan-1-one
SMILESO=C1CC(CSc2ccccc2)C1
InChIInChI=1S/C11H12OS/c12-10-6-9(7-10)8-13-11-4-2-1-3-5-11/h1-5,9H,6-8H2
InChIKeyVVHDKZFBJPAXOI-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)cyclobutan-1-one?
The IUPAC name of 3-(phenylsulfanylmethyl)cyclobutan-1-one (CID 11148227) is 3-(phenylsulfanylmethyl)cyclobutan-1-one.
What is the SMILES notation for 3-(phenylsulfanylmethyl)cyclobutan-1-one?
The canonical SMILES for 3-(phenylsulfanylmethyl)cyclobutan-1-one is O=C1CC(CSc2ccccc2)C1.
What is the InChIKey of 3-(phenylsulfanylmethyl)cyclobutan-1-one?
The InChIKey is VVHDKZFBJPAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c12-10-6-9(7-10)8-13-11-4-2-1-3-5-11/h1-5,9H,6-8H2.
What are the key properties of 3-(phenylsulfanylmethyl)cyclobutan-1-one?
3-(phenylsulfanylmethyl)cyclobutan-1-one has a molecular weight of 192.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)cyclobutan-1-one is sourced from PubChem (CID 11148227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).