4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol

C17H18O3S — CID 90675396

IUPAC4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol
SMILESO=S(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1
InChIInChI=1S/C17H18O3S/c18-16-9-8-15(13-17(16)19)10-12-21(20)11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,18-19H,4,7,11H2/b12-10+
InChIKeyRSGRALUGUPVZEX-ZRDIBKRKSA-N
MW302.40 g/mol
LogP3.45
Rot. Bonds6

About 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol

4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol (PubChem CID 90675396) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol
PubChem CID90675396
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol
SMILESO=S(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1
InChIInChI=1S/C17H18O3S/c18-16-9-8-15(13-17(16)19)10-12-21(20)11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,18-19H,4,7,11H2/b12-10+
InChIKeyRSGRALUGUPVZEX-ZRDIBKRKSA-N
XLogP3.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol (CID 90675396) is 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol is O=S(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1.
What is the InChIKey of 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol?
The InChIKey is RSGRALUGUPVZEX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H18O3S/c18-16-9-8-15(13-17(16)19)10-12-21(20)11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,18-19H,4,7,11H2/b12-10+.
What are the key properties of 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol?
4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol has a molecular weight of 302.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 90675396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).