4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol

C14H20O3S — CID 54078765

IUPAC4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
SMILESCC(C)=C(CCO)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-11(2)13(8-9-15)10-18(16,17)14-6-4-12(3)5-7-14/h4-7,15H,8-10H2,1-3H3
InChIKeyMLPFEIHTVRJJGU-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.49
Rot. Bonds5

About 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol

4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol (PubChem CID 54078765) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
PubChem CID54078765
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
SMILESCC(C)=C(CCO)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-11(2)13(8-9-15)10-18(16,17)14-6-4-12(3)5-7-14/h4-7,15H,8-10H2,1-3H3
InChIKeyMLPFEIHTVRJJGU-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.49
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

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CID 54270848
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2-(4-methylphenyl)sulfonylacetyl bromide
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3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695
3-(4-methylphenyl)sulfonyl-2-oxopropanal
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1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
CID 10402911
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
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ethane;1-ethylsulfonyl-4-methylbenzene
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1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085
1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
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2-(4-methylphenyl)sulfonylethanesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol (CID 54078765) is 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol is CC(C)=C(CCO)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol?
The InChIKey is MLPFEIHTVRJJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11(2)13(8-9-15)10-18(16,17)14-6-4-12(3)5-7-14/h4-7,15H,8-10H2,1-3H3.
What are the key properties of 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol?
4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol has a molecular weight of 268.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol is sourced from PubChem (CID 54078765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).