(3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one

C22H16OS — CID 6449200

IUPAC(3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2ccc(-c3ccccc3)cc2)CSc2ccccc21
InChIInChI=1S/C22H16OS/c23-22-19(15-24-21-9-5-4-8-20(21)22)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2/b19-14+
InChIKeyHRLXPTDQSWSQCZ-XMHGGMMESA-N
MW328.44 g/mol
LogP5.73
Rot. Bonds2

About (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one

(3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one (PubChem CID 6449200) has the molecular formula C22H16OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one
PubChem CID6449200
Molecular FormulaC22H16OS
Molecular Weight328.44 g/mol
Exact Mass328.09
IUPAC Name(3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2ccc(-c3ccccc3)cc2)CSc2ccccc21
InChIInChI=1S/C22H16OS/c23-22-19(15-24-21-9-5-4-8-20(21)22)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2/b19-14+
InChIKeyHRLXPTDQSWSQCZ-XMHGGMMESA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one (CID 6449200) is (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one is O=C1/C(=C/c2ccc(-c3ccccc3)cc2)CSc2ccccc21.
What is the InChIKey of (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one?
The InChIKey is HRLXPTDQSWSQCZ-XMHGGMMESA-N. The full InChI is InChI=1S/C22H16OS/c23-22-19(15-24-21-9-5-4-8-20(21)22)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2/b19-14+.
What are the key properties of (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one?
(3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one has a molecular weight of 328.44 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6449200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).