9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one

C17H10OS2 — CID 71424442

IUPAC9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one
SMILESO=C1c2ccccc2C(=Cc2cccs2)c2sccc21
InChIInChI=1S/C17H10OS2/c18-16-13-6-2-1-5-12(13)15(10-11-4-3-8-19-11)17-14(16)7-9-20-17/h1-10H
InChIKeyFPCBBNIBAOWOSN-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.94
Rot. Bonds1

About 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one

9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one (PubChem CID 71424442) has the molecular formula C17H10OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one.

Molecular Properties

Compound Name9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one
PubChem CID71424442
Molecular FormulaC17H10OS2
Molecular Weight294.40 g/mol
Exact Mass294.02
IUPAC Name9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one
SMILESO=C1c2ccccc2C(=Cc2cccs2)c2sccc21
InChIInChI=1S/C17H10OS2/c18-16-13-6-2-1-5-12(13)15(10-11-4-3-8-19-11)17-14(16)7-9-20-17/h1-10H
InChIKeyFPCBBNIBAOWOSN-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one?
The IUPAC name of 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one (CID 71424442) is 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one.
What is the SMILES notation for 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one?
The canonical SMILES for 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one is O=C1c2ccccc2C(=Cc2cccs2)c2sccc21.
What is the InChIKey of 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one?
The InChIKey is FPCBBNIBAOWOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10OS2/c18-16-13-6-2-1-5-12(13)15(10-11-4-3-8-19-11)17-14(16)7-9-20-17/h1-10H.
What are the key properties of 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one?
9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one has a molecular weight of 294.40 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one is sourced from PubChem (CID 71424442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).