3-(2-methylsulfanylethyl)cyclobutan-1-one

C7H12OS — CID 155822620

IUPAC3-(2-methylsulfanylethyl)cyclobutan-1-one
SMILESCSCCC1CC(=O)C1
InChIInChI=1S/C7H12OS/c1-9-3-2-6-4-7(8)5-6/h6H,2-5H2,1H3
InChIKeyBENBIAUQEVYQNU-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.72
Rot. Bonds3

About 3-(2-methylsulfanylethyl)cyclobutan-1-one

3-(2-methylsulfanylethyl)cyclobutan-1-one (PubChem CID 155822620) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)cyclobutan-1-one
PubChem CID155822620
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3-(2-methylsulfanylethyl)cyclobutan-1-one
SMILESCSCCC1CC(=O)C1
InChIInChI=1S/C7H12OS/c1-9-3-2-6-4-7(8)5-6/h6H,2-5H2,1H3
InChIKeyBENBIAUQEVYQNU-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)cyclobutan-1-one?
The IUPAC name of 3-(2-methylsulfanylethyl)cyclobutan-1-one (CID 155822620) is 3-(2-methylsulfanylethyl)cyclobutan-1-one.
What is the SMILES notation for 3-(2-methylsulfanylethyl)cyclobutan-1-one?
The canonical SMILES for 3-(2-methylsulfanylethyl)cyclobutan-1-one is CSCCC1CC(=O)C1.
What is the InChIKey of 3-(2-methylsulfanylethyl)cyclobutan-1-one?
The InChIKey is BENBIAUQEVYQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-9-3-2-6-4-7(8)5-6/h6H,2-5H2,1H3.
What are the key properties of 3-(2-methylsulfanylethyl)cyclobutan-1-one?
3-(2-methylsulfanylethyl)cyclobutan-1-one has a molecular weight of 144.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)cyclobutan-1-one is sourced from PubChem (CID 155822620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).