1-methylsulfonylazepan-3-one

C7H13NO3S — CID 141096863

IUPAC1-methylsulfonylazepan-3-one
SMILESCS(=O)(=O)N1CCCCC(=O)C1
InChIInChI=1S/C7H13NO3S/c1-12(10,11)8-5-3-2-4-7(9)6-8/h2-6H2,1H3
InChIKeyVHCGLQVQVUCVRE-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.00
Rot. Bonds1

About 1-methylsulfonylazepan-3-one

1-methylsulfonylazepan-3-one (PubChem CID 141096863) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-methylsulfonylazepan-3-one.

Molecular Properties

Compound Name1-methylsulfonylazepan-3-one
PubChem CID141096863
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name1-methylsulfonylazepan-3-one
SMILESCS(=O)(=O)N1CCCCC(=O)C1
InChIInChI=1S/C7H13NO3S/c1-12(10,11)8-5-3-2-4-7(9)6-8/h2-6H2,1H3
InChIKeyVHCGLQVQVUCVRE-UHFFFAOYSA-N
XLogP0.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylazepan-3-one?
The IUPAC name of 1-methylsulfonylazepan-3-one (CID 141096863) is 1-methylsulfonylazepan-3-one.
What is the SMILES notation for 1-methylsulfonylazepan-3-one?
The canonical SMILES for 1-methylsulfonylazepan-3-one is CS(=O)(=O)N1CCCCC(=O)C1.
What is the InChIKey of 1-methylsulfonylazepan-3-one?
The InChIKey is VHCGLQVQVUCVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-12(10,11)8-5-3-2-4-7(9)6-8/h2-6H2,1H3.
What are the key properties of 1-methylsulfonylazepan-3-one?
1-methylsulfonylazepan-3-one has a molecular weight of 191.25 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylazepan-3-one is sourced from PubChem (CID 141096863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).