2,5-dimethyl-1-methylsulfinylhexan-3-one

C9H18O2S — CID 146932132

IUPAC2,5-dimethyl-1-methylsulfinylhexan-3-one
SMILESCC(C)CC(=O)C(C)CS(C)=O
InChIInChI=1S/C9H18O2S/c1-7(2)5-9(10)8(3)6-12(4)11/h7-8H,5-6H2,1-4H3
InChIKeyAFFRLRRIVITTHT-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.62
Rot. Bonds5

About 2,5-dimethyl-1-methylsulfinylhexan-3-one

2,5-dimethyl-1-methylsulfinylhexan-3-one (PubChem CID 146932132) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2,5-dimethyl-1-methylsulfinylhexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-1-methylsulfinylhexan-3-one
PubChem CID146932132
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2,5-dimethyl-1-methylsulfinylhexan-3-one
SMILESCC(C)CC(=O)C(C)CS(C)=O
InChIInChI=1S/C9H18O2S/c1-7(2)5-9(10)8(3)6-12(4)11/h7-8H,5-6H2,1-4H3
InChIKeyAFFRLRRIVITTHT-UHFFFAOYSA-N
XLogP1.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethylheptan-4-one
CID 12580686
2,5-dimethyloctan-4-one
CID 88817499
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
4,7-dimethyl-5-oxooctanal
CID 57274522
(5R)-2,5,8-trimethylnon-7-en-4-one
CID 15382477
1,1-dichloro-4-methylpentan-2-one
CID 5323818
2-amino-1-hydroxy-5-methylhexan-3-one
CID 116920589
(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one
CID 25018189
3-methylsulfinylpropane-1,2-diol
CID 22377909
1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one
CID 90971443
2,4,7-trimethyloctane-3,5-dione
CID 559050
(2R)-1-methylsulfinylpropan-2-amine
CID 88956942

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-methylsulfinylhexan-3-one?
The IUPAC name of 2,5-dimethyl-1-methylsulfinylhexan-3-one (CID 146932132) is 2,5-dimethyl-1-methylsulfinylhexan-3-one.
What is the SMILES notation for 2,5-dimethyl-1-methylsulfinylhexan-3-one?
The canonical SMILES for 2,5-dimethyl-1-methylsulfinylhexan-3-one is CC(C)CC(=O)C(C)CS(C)=O.
What is the InChIKey of 2,5-dimethyl-1-methylsulfinylhexan-3-one?
The InChIKey is AFFRLRRIVITTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-7(2)5-9(10)8(3)6-12(4)11/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,5-dimethyl-1-methylsulfinylhexan-3-one?
2,5-dimethyl-1-methylsulfinylhexan-3-one has a molecular weight of 190.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-methylsulfinylhexan-3-one is sourced from PubChem (CID 146932132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).