5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol

C15H14O2S — CID 87118922

IUPAC5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(CS)cc2)c1
InChIInChI=1S/C15H14O2S/c16-14-7-13(8-15(17)9-14)6-3-11-1-4-12(10-18)5-2-11/h1-9,16-18H,10H2/b6-3+
InChIKeyNYZHHVNEUUGATE-ZZXKWVIFSA-N
MW258.34 g/mol
LogP3.70
Rot. Bonds3

About 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol

5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol (PubChem CID 87118922) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol
PubChem CID87118922
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(CS)cc2)c1
InChIInChI=1S/C15H14O2S/c16-14-7-13(8-15(17)9-14)6-3-11-1-4-12(10-18)5-2-11/h1-9,16-18H,10H2/b6-3+
InChIKeyNYZHHVNEUUGATE-ZZXKWVIFSA-N
XLogP3.70
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl]acetamide
CID 68956435
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;phosphoric acid
CID 25189491
5-[(E)-2-(4-tert-butylphenyl)ethenyl]benzene-1,3-diol
CID 71454329
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methylphenol
CID 21024515
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-prop-2-enoxyprop-1-ene
CID 175297544
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzenesulfonic acid
CID 173073405
(3,4-dimethoxyphenyl)methanol;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 174906852
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol (CID 87118922) is 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol is Oc1cc(O)cc(/C=C/c2ccc(CS)cc2)c1.
What is the InChIKey of 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol?
The InChIKey is NYZHHVNEUUGATE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H14O2S/c16-14-7-13(8-15(17)9-14)6-3-11-1-4-12(10-18)5-2-11/h1-9,16-18H,10H2/b6-3+.
What are the key properties of 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol?
5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol has a molecular weight of 258.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(sulfanylmethyl)phenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 87118922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).