4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one

C19H14O2S — CID 24846867

IUPAC4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(c2ccc(O)cc2)c2ccc(S)cc2)C=C1
InChIInChI=1S/C19H14O2S/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20,22H
InChIKeyCDKRLVLHRIEWSW-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.18
Rot. Bonds2

About 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one

4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 24846867) has the molecular formula C19H14O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID24846867
Molecular FormulaC19H14O2S
Molecular Weight306.39 g/mol
Exact Mass306.07
IUPAC Name4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(c2ccc(O)cc2)c2ccc(S)cc2)C=C1
InChIInChI=1S/C19H14O2S/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20,22H
InChIKeyCDKRLVLHRIEWSW-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one (CID 24846867) is 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(S)cc2)C=C1.
What is the InChIKey of 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is CDKRLVLHRIEWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2S/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20,22H.
What are the key properties of 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 306.39 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 24846867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).