1-(dimethylamino)-6-methylsulfonylhexan-3-one

C9H19NO3S — CID 115345724

IUPAC1-(dimethylamino)-6-methylsulfonylhexan-3-one
SMILESCN(C)CCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-10(2)7-6-9(11)5-4-8-14(3,12)13/h4-8H2,1-3H3
InChIKeyQHPVFXPKQAQVPH-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.33
Rot. Bonds7

About 1-(dimethylamino)-6-methylsulfonylhexan-3-one

1-(dimethylamino)-6-methylsulfonylhexan-3-one (PubChem CID 115345724) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(dimethylamino)-6-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name1-(dimethylamino)-6-methylsulfonylhexan-3-one
PubChem CID115345724
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-(dimethylamino)-6-methylsulfonylhexan-3-one
SMILESCN(C)CCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-10(2)7-6-9(11)5-4-8-14(3,12)13/h4-8H2,1-3H3
InChIKeyQHPVFXPKQAQVPH-UHFFFAOYSA-N
XLogP0.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(dimethylamino)heptan-3-one
CID 18322699
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
1-(dimethylamino)nonan-3-one
CID 115345762
1-(dimethylamino)-6-methoxyhexan-3-one
CID 114854223
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162
1-(dimethylamino)nonadecan-3-one;hydrochloride
CID 160791865
N,N-dimethyl-2-(3-methylsulfonylpropylsulfonimidoyl)ethanamine
CID 167346543
N-[3-(dimethylamino)propyl]-3-methylsulfonylpropanamide
CID 110408260
N-methyl-N-(3-methylsulfonylpropyl)acetamide
CID 23402949
1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one
CID 165064162
1-cyclohexyl-6-methylsulfonylhexan-3-one
CID 114965014
N',N'-dimethyl-N-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190616

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-6-methylsulfonylhexan-3-one?
The IUPAC name of 1-(dimethylamino)-6-methylsulfonylhexan-3-one (CID 115345724) is 1-(dimethylamino)-6-methylsulfonylhexan-3-one.
What is the SMILES notation for 1-(dimethylamino)-6-methylsulfonylhexan-3-one?
The canonical SMILES for 1-(dimethylamino)-6-methylsulfonylhexan-3-one is CN(C)CCC(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(dimethylamino)-6-methylsulfonylhexan-3-one?
The InChIKey is QHPVFXPKQAQVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-10(2)7-6-9(11)5-4-8-14(3,12)13/h4-8H2,1-3H3.
What are the key properties of 1-(dimethylamino)-6-methylsulfonylhexan-3-one?
1-(dimethylamino)-6-methylsulfonylhexan-3-one has a molecular weight of 221.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-6-methylsulfonylhexan-3-one is sourced from PubChem (CID 115345724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).