3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol

C12H16O3S — CID 115817156

IUPAC3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol
SMILESCC(C)=CC(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O3S/c1-9(2)7-12(13)10-5-4-6-11(8-10)16(3,14)15/h4-8,12-13H,1-3H3
InChIKeyZRXAJTRWNKVWSR-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.09
Rot. Bonds3

About 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol

3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol (PubChem CID 115817156) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol
PubChem CID115817156
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol
SMILESCC(C)=CC(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O3S/c1-9(2)7-12(13)10-5-4-6-11(8-10)16(3,14)15/h4-8,12-13H,1-3H3
InChIKeyZRXAJTRWNKVWSR-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.09
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

(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate
CID 121008385
furan-3-yl-(3-methylsulfonylphenyl)methanol
CID 115797299
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61082000
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
CID 65278954
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide
CID 166180691

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol?
The IUPAC name of 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol (CID 115817156) is 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol is CC(C)=CC(O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol?
The InChIKey is ZRXAJTRWNKVWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(2)7-12(13)10-5-4-6-11(8-10)16(3,14)15/h4-8,12-13H,1-3H3.
What are the key properties of 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol?
3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol has a molecular weight of 240.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol is sourced from PubChem (CID 115817156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).