(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one

C16H12O2S — CID 786572

IUPAC(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one
SMILESCc1ccc(O)c(/C=C2\Sc3ccccc3C2=O)c1
InChIInChI=1S/C16H12O2S/c1-10-6-7-13(17)11(8-10)9-15-16(18)12-4-2-3-5-14(12)19-15/h2-9,17H,1H3/b15-9-
InChIKeyWKVMKPGNVLGUCF-DHDCSXOGSA-N
MW268.34 g/mol
LogP4.03
Rot. Bonds1

About (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 786572) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID786572
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one
SMILESCc1ccc(O)c(/C=C2\Sc3ccccc3C2=O)c1
InChIInChI=1S/C16H12O2S/c1-10-6-7-13(17)11(8-10)9-15-16(18)12-4-2-3-5-14(12)19-15/h2-9,17H,1H3/b15-9-
InChIKeyWKVMKPGNVLGUCF-DHDCSXOGSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one (CID 786572) is (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one is Cc1ccc(O)c(/C=C2\Sc3ccccc3C2=O)c1.
What is the InChIKey of (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is WKVMKPGNVLGUCF-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H12O2S/c1-10-6-7-13(17)11(8-10)9-15-16(18)12-4-2-3-5-14(12)19-15/h2-9,17H,1H3/b15-9-.
What are the key properties of (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 268.34 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 786572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).