6-propylsulfinylhexan-2-one

C9H18O2S — CID 64640281

IUPAC6-propylsulfinylhexan-2-one
SMILESCCCS(=O)CCCCC(C)=O
InChIInChI=1S/C9H18O2S/c1-3-7-12(11)8-5-4-6-9(2)10/h3-8H2,1-2H3
InChIKeyOCTIUIVWISCOGE-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.90
Rot. Bonds7

About 6-propylsulfinylhexan-2-one

6-propylsulfinylhexan-2-one (PubChem CID 64640281) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 6-propylsulfinylhexan-2-one.

Molecular Properties

Compound Name6-propylsulfinylhexan-2-one
PubChem CID64640281
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name6-propylsulfinylhexan-2-one
SMILESCCCS(=O)CCCCC(C)=O
InChIInChI=1S/C9H18O2S/c1-3-7-12(11)8-5-4-6-9(2)10/h3-8H2,1-2H3
InChIKeyOCTIUIVWISCOGE-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfinylpentan-2-one
CID 64640070
1-propylsulfinylbutane
CID 564183
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
methane;octan-2-one
CID 159061487
methanol;octan-2-one
CID 158579665

Frequently Asked Questions

What is the IUPAC name of 6-propylsulfinylhexan-2-one?
The IUPAC name of 6-propylsulfinylhexan-2-one (CID 64640281) is 6-propylsulfinylhexan-2-one.
What is the SMILES notation for 6-propylsulfinylhexan-2-one?
The canonical SMILES for 6-propylsulfinylhexan-2-one is CCCS(=O)CCCCC(C)=O.
What is the InChIKey of 6-propylsulfinylhexan-2-one?
The InChIKey is OCTIUIVWISCOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-7-12(11)8-5-4-6-9(2)10/h3-8H2,1-2H3.
What are the key properties of 6-propylsulfinylhexan-2-one?
6-propylsulfinylhexan-2-one has a molecular weight of 190.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylsulfinylhexan-2-one is sourced from PubChem (CID 64640281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).