6-methyl-1-methylsulfonylheptan-4-one

C9H18O3S — CID 63192162

IUPAC6-methyl-1-methylsulfonylheptan-4-one
SMILESCC(C)CC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)7-9(10)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyPUDCXWWPZDISLN-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.43
Rot. Bonds6

About 6-methyl-1-methylsulfonylheptan-4-one

6-methyl-1-methylsulfonylheptan-4-one (PubChem CID 63192162) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 6-methyl-1-methylsulfonylheptan-4-one.

Molecular Properties

Compound Name6-methyl-1-methylsulfonylheptan-4-one
PubChem CID63192162
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name6-methyl-1-methylsulfonylheptan-4-one
SMILESCC(C)CC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)7-9(10)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyPUDCXWWPZDISLN-UHFFFAOYSA-N
XLogP1.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-methylsulfonylheptan-4-one?
The IUPAC name of 6-methyl-1-methylsulfonylheptan-4-one (CID 63192162) is 6-methyl-1-methylsulfonylheptan-4-one.
What is the SMILES notation for 6-methyl-1-methylsulfonylheptan-4-one?
The canonical SMILES for 6-methyl-1-methylsulfonylheptan-4-one is CC(C)CC(=O)CCCS(C)(=O)=O.
What is the InChIKey of 6-methyl-1-methylsulfonylheptan-4-one?
The InChIKey is PUDCXWWPZDISLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)7-9(10)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3.
What are the key properties of 6-methyl-1-methylsulfonylheptan-4-one?
6-methyl-1-methylsulfonylheptan-4-one has a molecular weight of 206.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-methylsulfonylheptan-4-one is sourced from PubChem (CID 63192162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).