2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene

C15H14O2S — CID 173275226

IUPAC2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC(CC=Cc2ccccc2)=CC1
InChIInChI=1S/C15H14O2S/c16-18(17)15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2
InChIKeyIWWJPWDJTOVDDO-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.03
Rot. Bonds3

About 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene

2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene (PubChem CID 173275226) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene
PubChem CID173275226
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC(CC=Cc2ccccc2)=CC1
InChIInChI=1S/C15H14O2S/c16-18(17)15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2
InChIKeyIWWJPWDJTOVDDO-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
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1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
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[(E)-3-[[(E)-3-phenylprop-2-enyl]diselanyl]prop-1-enyl]benzene
CID 132528237
3-(trichloromethylsulfinyl)prop-1-enylbenzene
CID 71350440
[(E)-3-(trifluoromethylsulfinyl)prop-1-enyl]benzene
CID 122223151
[(E)-3-[(S)-trifluoromethylsulfinyl]prop-1-enyl]benzene
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1-(3-phenylprop-2-enyl)naphthalene-2-carboxylic acid
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[(Z)-2-ethylsulfinylethenyl]benzene
CID 13227450

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene (CID 173275226) is 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene is O=S(=O)=C1C=CC(CC=Cc2ccccc2)=CC1.
What is the InChIKey of 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is IWWJPWDJTOVDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-18(17)15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2.
What are the key properties of 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene?
2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 258.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-enyl)-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 173275226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).