3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one

C22H24O3S — CID 122450310

IUPAC3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
SMILESCC(=O)C(C)(CCCc1ccc(C#Cc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H24O3S/c1-18(23)22(2,26(3,24)25)17-7-10-20-12-15-21(16-13-20)14-11-19-8-5-4-6-9-19/h4-6,8-9,12-13,15-16H,7,10,17H2,1-3H3
InChIKeyUQQSEZLFRCBRKE-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.80
Rot. Bonds6

About 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one

3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one (PubChem CID 122450310) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one.

Molecular Properties

Compound Name3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
PubChem CID122450310
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
SMILESCC(=O)C(C)(CCCc1ccc(C#Cc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H24O3S/c1-18(23)22(2,26(3,24)25)17-7-10-20-12-15-21(16-13-20)14-11-19-8-5-4-6-9-19/h4-6,8-9,12-13,15-16H,7,10,17H2,1-3H3
InChIKeyUQQSEZLFRCBRKE-UHFFFAOYSA-N
XLogP3.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one
CID 121480280
N-hydroxy-2-methyl-2-methylsulfanyl-6-[4-(2-phenylethynyl)phenyl]hexanamide
CID 144791696
N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide
CID 144791706
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
CID 56951132
N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide
CID 121392918
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 130207835
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one?
The IUPAC name of 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one (CID 122450310) is 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one.
What is the SMILES notation for 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one?
The canonical SMILES for 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one is CC(=O)C(C)(CCCc1ccc(C#Cc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one?
The InChIKey is UQQSEZLFRCBRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-18(23)22(2,26(3,24)25)17-7-10-20-12-15-21(16-13-20)14-11-19-8-5-4-6-9-19/h4-6,8-9,12-13,15-16H,7,10,17H2,1-3H3.
What are the key properties of 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one?
3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one has a molecular weight of 368.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one is sourced from PubChem (CID 122450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).