5-methylsulfonyl-1-propan-2-yloxypentan-2-one

C9H18O4S — CID 105084307

IUPAC5-methylsulfonyl-1-propan-2-yloxypentan-2-one
SMILESCC(C)OCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-8(2)13-7-9(10)5-4-6-14(3,11)12/h8H,4-7H2,1-3H3
InChIKeyAZXWSNSOCHQKIB-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.81
Rot. Bonds7

About 5-methylsulfonyl-1-propan-2-yloxypentan-2-one

5-methylsulfonyl-1-propan-2-yloxypentan-2-one (PubChem CID 105084307) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-methylsulfonyl-1-propan-2-yloxypentan-2-one.

Molecular Properties

Compound Name5-methylsulfonyl-1-propan-2-yloxypentan-2-one
PubChem CID105084307
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name5-methylsulfonyl-1-propan-2-yloxypentan-2-one
SMILESCC(C)OCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-8(2)13-7-9(10)5-4-6-14(3,11)12/h8H,4-7H2,1-3H3
InChIKeyAZXWSNSOCHQKIB-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-propan-2-yloxypentan-2-one?
The IUPAC name of 5-methylsulfonyl-1-propan-2-yloxypentan-2-one (CID 105084307) is 5-methylsulfonyl-1-propan-2-yloxypentan-2-one.
What is the SMILES notation for 5-methylsulfonyl-1-propan-2-yloxypentan-2-one?
The canonical SMILES for 5-methylsulfonyl-1-propan-2-yloxypentan-2-one is CC(C)OCC(=O)CCCS(C)(=O)=O.
What is the InChIKey of 5-methylsulfonyl-1-propan-2-yloxypentan-2-one?
The InChIKey is AZXWSNSOCHQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-8(2)13-7-9(10)5-4-6-14(3,11)12/h8H,4-7H2,1-3H3.
What are the key properties of 5-methylsulfonyl-1-propan-2-yloxypentan-2-one?
5-methylsulfonyl-1-propan-2-yloxypentan-2-one has a molecular weight of 222.31 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-propan-2-yloxypentan-2-one is sourced from PubChem (CID 105084307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).