1-methylsulfonyl-3-pent-4-en-2-ylbenzene

C12H16O2S — CID 83926488

IUPAC1-methylsulfonyl-3-pent-4-en-2-ylbenzene
SMILESC=CCC(C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O2S/c1-4-6-10(2)11-7-5-8-12(9-11)15(3,13)14/h4-5,7-10H,1,6H2,2-3H3
InChIKeyXVNBYJYITLLVAN-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.77
Rot. Bonds4

About 1-methylsulfonyl-3-pent-4-en-2-ylbenzene

1-methylsulfonyl-3-pent-4-en-2-ylbenzene (PubChem CID 83926488) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-methylsulfonyl-3-pent-4-en-2-ylbenzene.

Molecular Properties

Compound Name1-methylsulfonyl-3-pent-4-en-2-ylbenzene
PubChem CID83926488
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-methylsulfonyl-3-pent-4-en-2-ylbenzene
SMILESC=CCC(C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O2S/c1-4-6-10(2)11-7-5-8-12(9-11)15(3,13)14/h4-5,7-10H,1,6H2,2-3H3
InChIKeyXVNBYJYITLLVAN-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide
CID 115632091
4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
CID 112717688
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
CID 162344458

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-pent-4-en-2-ylbenzene?
The IUPAC name of 1-methylsulfonyl-3-pent-4-en-2-ylbenzene (CID 83926488) is 1-methylsulfonyl-3-pent-4-en-2-ylbenzene.
What is the SMILES notation for 1-methylsulfonyl-3-pent-4-en-2-ylbenzene?
The canonical SMILES for 1-methylsulfonyl-3-pent-4-en-2-ylbenzene is C=CCC(C)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-methylsulfonyl-3-pent-4-en-2-ylbenzene?
The InChIKey is XVNBYJYITLLVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-6-10(2)11-7-5-8-12(9-11)15(3,13)14/h4-5,7-10H,1,6H2,2-3H3.
What are the key properties of 1-methylsulfonyl-3-pent-4-en-2-ylbenzene?
1-methylsulfonyl-3-pent-4-en-2-ylbenzene has a molecular weight of 224.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-pent-4-en-2-ylbenzene is sourced from PubChem (CID 83926488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).