1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene

C18H20O2S — CID 134900740

IUPAC1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
SMILESC/C(=C/CS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C18H20O2S/c1-15-8-10-18(11-9-15)21(19,20)13-12-16(2)14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3/b16-12-
InChIKeyXRQIENLROVKMTJ-VBKFSLOCSA-N
MW300.42 g/mol
LogP3.96
Rot. Bonds5

About 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene

1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene (PubChem CID 134900740) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
PubChem CID134900740
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
SMILESC/C(=C/CS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C18H20O2S/c1-15-8-10-18(11-9-15)21(19,20)13-12-16(2)14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3/b16-12-
InChIKeyXRQIENLROVKMTJ-VBKFSLOCSA-N
XLogP3.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.96
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-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
CID 5322192
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
CID 13382269
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
CID 15156181

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene (CID 134900740) is 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene is C/C(=C/CS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1.
What is the InChIKey of 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene?
The InChIKey is XRQIENLROVKMTJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H20O2S/c1-15-8-10-18(11-9-15)21(19,20)13-12-16(2)14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3/b16-12-.
What are the key properties of 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene?
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene has a molecular weight of 300.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene is sourced from PubChem (CID 134900740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).