1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one

C11H18O3S — CID 114969604

IUPAC1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)C1C2CCCCC21
InChIInChI=1S/C11H18O3S/c1-15(13,14)7-6-10(12)11-8-4-2-3-5-9(8)11/h8-9,11H,2-7H2,1H3
InChIKeyXEWRGEHFZMVWPR-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.43
Rot. Bonds4

About 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one

1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one (PubChem CID 114969604) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one
PubChem CID114969604
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)C1C2CCCCC21
InChIInChI=1S/C11H18O3S/c1-15(13,14)7-6-10(12)11-8-4-2-3-5-9(8)11/h8-9,11H,2-7H2,1H3
InChIKeyXEWRGEHFZMVWPR-UHFFFAOYSA-N
XLogP1.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one (CID 114969604) is 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one?
The InChIKey is XEWRGEHFZMVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-15(13,14)7-6-10(12)11-8-4-2-3-5-9(8)11/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one?
1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one has a molecular weight of 230.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 114969604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).