3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol

C17H18O3S — CID 167457311

IUPAC3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
SMILESCC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OSO
InChIInChI=1S/C17H18O3S/c1-12(2)17-15(18)10-14(11-16(17)20-21-19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+
InChIKeyZGSDFFHPLKKZCF-CMDGGOBGSA-N
MW302.39 g/mol
LogP5.19
Rot. Bonds5

About 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol

3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol (PubChem CID 167457311) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
PubChem CID167457311
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
SMILESCC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OSO
InChIInChI=1S/C17H18O3S/c1-12(2)17-15(18)10-14(11-16(17)20-21-19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+
InChIKeyZGSDFFHPLKKZCF-CMDGGOBGSA-N
XLogP5.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.39
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
The IUPAC name of 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol (CID 167457311) is 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol.
What is the SMILES notation for 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
The canonical SMILES for 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol is CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OSO.
What is the InChIKey of 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
The InChIKey is ZGSDFFHPLKKZCF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12(2)17-15(18)10-14(11-16(17)20-21-19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+.
What are the key properties of 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol has a molecular weight of 302.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol is sourced from PubChem (CID 167457311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).