2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene

C16H22O3S — CID 123584849

IUPAC2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene
SMILESC=CC(=C)c1c(C)cc(OCCCS(C)(=O)=O)cc1C
InChIInChI=1S/C16H22O3S/c1-6-12(2)16-13(3)10-15(11-14(16)4)19-8-7-9-20(5,17)18/h6,10-11H,1-2,7-9H2,3-5H3
InChIKeyCSJKHTIREGCTNN-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.32
Rot. Bonds7

About 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene

2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene (PubChem CID 123584849) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene
PubChem CID123584849
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene
SMILESC=CC(=C)c1c(C)cc(OCCCS(C)(=O)=O)cc1C
InChIInChI=1S/C16H22O3S/c1-6-12(2)16-13(3)10-15(11-14(16)4)19-8-7-9-20(5,17)18/h6,10-11H,1-2,7-9H2,3-5H3
InChIKeyCSJKHTIREGCTNN-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
CID 83140998
3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride
CID 107727027
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62584689
3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline
CID 63191136
[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
CID 63216685
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol
CID 118619524
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene (CID 123584849) is 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene is C=CC(=C)c1c(C)cc(OCCCS(C)(=O)=O)cc1C.
What is the InChIKey of 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene?
The InChIKey is CSJKHTIREGCTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-6-12(2)16-13(3)10-15(11-14(16)4)19-8-7-9-20(5,17)18/h6,10-11H,1-2,7-9H2,3-5H3.
What are the key properties of 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene?
2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene has a molecular weight of 294.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 123584849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).