(2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one

C20H20O2S — CID 123639860

IUPAC(2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one
SMILESO=C1c2ccccc2S/C(=C\CCCCO)C1c1ccccc1
InChIInChI=1S/C20H20O2S/c21-14-8-2-5-13-18-19(15-9-3-1-4-10-15)20(22)16-11-6-7-12-17(16)23-18/h1,3-4,6-7,9-13,19,21H,2,5,8,14H2/b18-13-
InChIKeyHTIUUWGQZCBWKK-AQTBWJFISA-N
MW324.44 g/mol
LogP4.81
Rot. Bonds5

About (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one

(2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one (PubChem CID 123639860) has the molecular formula C20H20O2S and a molecular weight of 324.44 g/mol. Its IUPAC name is (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one.

Molecular Properties

Compound Name(2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one
PubChem CID123639860
Molecular FormulaC20H20O2S
Molecular Weight324.44 g/mol
Exact Mass324.12
IUPAC Name(2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one
SMILESO=C1c2ccccc2S/C(=C\CCCCO)C1c1ccccc1
InChIInChI=1S/C20H20O2S/c21-14-8-2-5-13-18-19(15-9-3-1-4-10-15)20(22)16-11-6-7-12-17(16)23-18/h1,3-4,6-7,9-13,19,21H,2,5,8,14H2/b18-13-
InChIKeyHTIUUWGQZCBWKK-AQTBWJFISA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one?
The IUPAC name of (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one (CID 123639860) is (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one.
What is the SMILES notation for (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one?
The canonical SMILES for (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one is O=C1c2ccccc2S/C(=C\CCCCO)C1c1ccccc1.
What is the InChIKey of (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one?
The InChIKey is HTIUUWGQZCBWKK-AQTBWJFISA-N. The full InChI is InChI=1S/C20H20O2S/c21-14-8-2-5-13-18-19(15-9-3-1-4-10-15)20(22)16-11-6-7-12-17(16)23-18/h1,3-4,6-7,9-13,19,21H,2,5,8,14H2/b18-13-.
What are the key properties of (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one?
(2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one has a molecular weight of 324.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-hydroxypentylidene)-3-phenylthiochromen-4-one is sourced from PubChem (CID 123639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).