(3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one

C20H14OS — CID 6364805

IUPAC(3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CSc2ccccc21
InChIInChI=1S/C20H14OS/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-12H,13H2/b17-12+
InChIKeySNJOBXKJBZNHTE-SFQUDFHCSA-N
MW302.40 g/mol
LogP5.21
Rot. Bonds1

About (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one

(3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one (PubChem CID 6364805) has the molecular formula C20H14OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one
PubChem CID6364805
Molecular FormulaC20H14OS
Molecular Weight302.40 g/mol
Exact Mass302.08
IUPAC Name(3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CSc2ccccc21
InChIInChI=1S/C20H14OS/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-12H,13H2/b17-12+
InChIKeySNJOBXKJBZNHTE-SFQUDFHCSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.21
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-(naphthalen-2-ylmethylidene)thiochromen-4-one?
The IUPAC name of (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one (CID 6364805) is (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one.
What is the SMILES notation for (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one?
The canonical SMILES for (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one is O=C1/C(=C/c2ccc3ccccc3c2)CSc2ccccc21.
What is the InChIKey of (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one?
The InChIKey is SNJOBXKJBZNHTE-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H14OS/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-12H,13H2/b17-12+.
What are the key properties of (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one?
(3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one has a molecular weight of 302.40 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one is sourced from PubChem (CID 6364805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).