1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one

C12H20O3S — CID 114965091

IUPAC1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1C2CCCCC21
InChIInChI=1S/C12H20O3S/c1-16(14,15)8-4-7-11(13)12-9-5-2-3-6-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyRWLNUSMIMHEPJI-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.82
Rot. Bonds5

About 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one

1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one (PubChem CID 114965091) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
PubChem CID114965091
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1C2CCCCC21
InChIInChI=1S/C12H20O3S/c1-16(14,15)8-4-7-11(13)12-9-5-2-3-6-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyRWLNUSMIMHEPJI-UHFFFAOYSA-N
XLogP1.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.82
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)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one (CID 114965091) is 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one?
The InChIKey is RWLNUSMIMHEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-16(14,15)8-4-7-11(13)12-9-5-2-3-6-10(9)12/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one?
1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one has a molecular weight of 244.36 g/mol, XLogP of 1.82, 5 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)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114965091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).