4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one

C12H24O4S — CID 174157275

IUPAC4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one
SMILESCC(=O)CCOCCCS(=O)(=O)CCC(C)C
InChIInChI=1S/C12H24O4S/c1-11(2)6-10-17(14,15)9-4-7-16-8-5-12(3)13/h11H,4-10H2,1-3H3
InChIKeyFLNDQAXGNHBSKD-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.83
Rot. Bonds10

About 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one

4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one (PubChem CID 174157275) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one.

Molecular Properties

Compound Name4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one
PubChem CID174157275
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one
SMILESCC(=O)CCOCCCS(=O)(=O)CCC(C)C
InChIInChI=1S/C12H24O4S/c1-11(2)6-10-17(14,15)9-4-7-16-8-5-12(3)13/h11H,4-10H2,1-3H3
InChIKeyFLNDQAXGNHBSKD-UHFFFAOYSA-N
XLogP1.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one?
The IUPAC name of 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one (CID 174157275) is 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one.
What is the SMILES notation for 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one?
The canonical SMILES for 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one is CC(=O)CCOCCCS(=O)(=O)CCC(C)C.
What is the InChIKey of 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one?
The InChIKey is FLNDQAXGNHBSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-11(2)6-10-17(14,15)9-4-7-16-8-5-12(3)13/h11H,4-10H2,1-3H3.
What are the key properties of 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one?
4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one has a molecular weight of 264.39 g/mol, XLogP of 1.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylbutylsulfonyl)propoxy]butan-2-one is sourced from PubChem (CID 174157275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).