2,5-dimethyl-2-methylsulfonylhex-4-en-3-one

C9H16O3S — CID 115780672

IUPAC2,5-dimethyl-2-methylsulfonylhex-4-en-3-one
SMILESCC(C)=CC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-7(2)6-8(10)9(3,4)13(5,11)12/h6H,1-5H3
InChIKeyDTSGQFNQDRMLSQ-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.34
Rot. Bonds3

About 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one

2,5-dimethyl-2-methylsulfonylhex-4-en-3-one (PubChem CID 115780672) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one.

Molecular Properties

Compound Name2,5-dimethyl-2-methylsulfonylhex-4-en-3-one
PubChem CID115780672
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2,5-dimethyl-2-methylsulfonylhex-4-en-3-one
SMILESCC(C)=CC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-7(2)6-8(10)9(3,4)13(5,11)12/h6H,1-5H3
InChIKeyDTSGQFNQDRMLSQ-UHFFFAOYSA-N
XLogP1.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
CID 115780896
2,5-dimethyl-2-methylsulfonylhex-5-en-3-one
CID 115780389
2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one
CID 79190926
3,3,6-trimethyl-4-oxohept-5-enenitrile
CID 130027104
2,4-dimethyl-2-methylsulfonylhexan-3-one
CID 115787951
2-methyl-3-oxopent-4-ene-2-sulfonic acid
CID 140997658
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyl-2-methylsulfonylpropanamide
CID 107845591
2-methyl-7-methylsulfonylhept-2-en-4-one
CID 103455452
2,5-dimethyl-5-piperidin-1-ylhept-2-en-4-one
CID 79189935
1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114970123
trifluoro(methylsulfonyl)methane
CID 11215049
methane;methylsulfonylmethane;propan-2-one
CID 169426360

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one?
The IUPAC name of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one (CID 115780672) is 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one.
What is the SMILES notation for 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one?
The canonical SMILES for 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one is CC(C)=CC(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one?
The InChIKey is DTSGQFNQDRMLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(2)6-8(10)9(3,4)13(5,11)12/h6H,1-5H3.
What are the key properties of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one?
2,5-dimethyl-2-methylsulfonylhex-4-en-3-one has a molecular weight of 204.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-methylsulfonylhex-4-en-3-one is sourced from PubChem (CID 115780672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).