6-(4-methylphenyl)sulfinylhexan-3-one

C13H18O2S — CID 106808592

IUPAC6-(4-methylphenyl)sulfinylhexan-3-one
SMILESCCC(=O)CCCS(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-12(14)5-4-10-16(15)13-8-6-11(2)7-9-13/h6-9H,3-5,10H2,1-2H3
InChIKeyYOUMNSPPIAHRGF-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.86
Rot. Bonds6

About 6-(4-methylphenyl)sulfinylhexan-3-one

6-(4-methylphenyl)sulfinylhexan-3-one (PubChem CID 106808592) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfinylhexan-3-one.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfinylhexan-3-one
PubChem CID106808592
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name6-(4-methylphenyl)sulfinylhexan-3-one
SMILESCCC(=O)CCCS(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-12(14)5-4-10-16(15)13-8-6-11(2)7-9-13/h6-9H,3-5,10H2,1-2H3
InChIKeyYOUMNSPPIAHRGF-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfinylhexan-3-one?
The IUPAC name of 6-(4-methylphenyl)sulfinylhexan-3-one (CID 106808592) is 6-(4-methylphenyl)sulfinylhexan-3-one.
What is the SMILES notation for 6-(4-methylphenyl)sulfinylhexan-3-one?
The canonical SMILES for 6-(4-methylphenyl)sulfinylhexan-3-one is CCC(=O)CCCS(=O)c1ccc(C)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfinylhexan-3-one?
The InChIKey is YOUMNSPPIAHRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-12(14)5-4-10-16(15)13-8-6-11(2)7-9-13/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)sulfinylhexan-3-one?
6-(4-methylphenyl)sulfinylhexan-3-one has a molecular weight of 238.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfinylhexan-3-one is sourced from PubChem (CID 106808592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).