3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol

C12H16O3S — CID 54270848

IUPAC3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
SMILESCC(=CCO)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-10-3-5-12(6-4-10)16(14,15)9-11(2)7-8-13/h3-7,13H,8-9H2,1-2H3
InChIKeyRJZYNGRFPIFIGY-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.71
Rot. Bonds4

About 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol

3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol (PubChem CID 54270848) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
PubChem CID54270848
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
SMILESCC(=CCO)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-10-3-5-12(6-4-10)16(14,15)9-11(2)7-8-13/h3-7,13H,8-9H2,1-2H3
InChIKeyRJZYNGRFPIFIGY-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
CID 10402911
4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
CID 54078765
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene
CID 176831774
2-methyl-3-(4-methylphenyl)sulfonylprop-2-en-1-ol
CID 14296310
[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol?
The IUPAC name of 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol (CID 54270848) is 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol is CC(=CCO)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol?
The InChIKey is RJZYNGRFPIFIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-10-3-5-12(6-4-10)16(14,15)9-11(2)7-8-13/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol?
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol has a molecular weight of 240.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol is sourced from PubChem (CID 54270848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).