1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene

C12H12O2S — CID 13012826

IUPAC1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
SMILESCC#C/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H12O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h5-10H,1-2H3/b10-5+
InChIKeyFEILQEYZXNLBOX-BJMVGYQFSA-N
MW220.29 g/mol
LogP2.31
Rot. Bonds2

About 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene

1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene (PubChem CID 13012826) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
PubChem CID13012826
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
SMILESCC#C/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H12O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h5-10H,1-2H3/b10-5+
InChIKeyFEILQEYZXNLBOX-BJMVGYQFSA-N
XLogP2.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6604905
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
2-(4-methylphenyl)sulfonylethenone
CID 54505790
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
1,2-dichloro-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene
CID 100976770
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one
CID 10616798
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene (CID 13012826) is 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene is CC#C/C=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene?
The InChIKey is FEILQEYZXNLBOX-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H12O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h5-10H,1-2H3/b10-5+.
What are the key properties of 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene?
1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene has a molecular weight of 220.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene is sourced from PubChem (CID 13012826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).