5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one

C15H30O3S — CID 22953937

IUPAC5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one
SMILESCCCC(=O)C(CCC)(CCC)CS(=O)(=O)C(C)C
InChIInChI=1S/C15H30O3S/c1-6-9-14(16)15(10-7-2,11-8-3)12-19(17,18)13(4)5/h13H,6-12H2,1-5H3
InChIKeyOSEMKEAWLJPXFW-UHFFFAOYSA-N
MW290.47 g/mol
LogP3.77
Rot. Bonds10

About 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one

5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one (PubChem CID 22953937) has the molecular formula C15H30O3S and a molecular weight of 290.47 g/mol. Its IUPAC name is 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one.

Molecular Properties

Compound Name5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one
PubChem CID22953937
Molecular FormulaC15H30O3S
Molecular Weight290.47 g/mol
Exact Mass290.19
IUPAC Name5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one
SMILESCCCC(=O)C(CCC)(CCC)CS(=O)(=O)C(C)C
InChIInChI=1S/C15H30O3S/c1-6-9-14(16)15(10-7-2,11-8-3)12-19(17,18)13(4)5/h13H,6-12H2,1-5H3
InChIKeyOSEMKEAWLJPXFW-UHFFFAOYSA-N
XLogP3.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one?
The IUPAC name of 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one (CID 22953937) is 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one.
What is the SMILES notation for 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one?
The canonical SMILES for 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one is CCCC(=O)C(CCC)(CCC)CS(=O)(=O)C(C)C.
What is the InChIKey of 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one?
The InChIKey is OSEMKEAWLJPXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S/c1-6-9-14(16)15(10-7-2,11-8-3)12-19(17,18)13(4)5/h13H,6-12H2,1-5H3.
What are the key properties of 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one?
5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one has a molecular weight of 290.47 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfonylmethyl)-5-propyloctan-4-one is sourced from PubChem (CID 22953937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).