(2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one

C17H10OS2 — CID 12004806

IUPAC(2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C\c2cccs2)Sc2ccc3ccccc3c21
InChIInChI=1S/C17H10OS2/c18-17-15(10-12-5-3-9-19-12)20-14-8-7-11-4-1-2-6-13(11)16(14)17/h1-10H/b15-10+
InChIKeyNYRSOTAWRKGABU-XNTDXEJSSA-N
MW294.40 g/mol
LogP5.23
Rot. Bonds1

About (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one

(2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one (PubChem CID 12004806) has the molecular formula C17H10OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one.

Molecular Properties

Compound Name(2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one
PubChem CID12004806
Molecular FormulaC17H10OS2
Molecular Weight294.40 g/mol
Exact Mass294.02
IUPAC Name(2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C\c2cccs2)Sc2ccc3ccccc3c21
InChIInChI=1S/C17H10OS2/c18-17-15(10-12-5-3-9-19-12)20-14-8-7-11-4-1-2-6-13(11)16(14)17/h1-10H/b15-10+
InChIKeyNYRSOTAWRKGABU-XNTDXEJSSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one?
The IUPAC name of (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one (CID 12004806) is (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one.
What is the SMILES notation for (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one?
The canonical SMILES for (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one is O=C1/C(=C\c2cccs2)Sc2ccc3ccccc3c21.
What is the InChIKey of (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one?
The InChIKey is NYRSOTAWRKGABU-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H10OS2/c18-17-15(10-12-5-3-9-19-12)20-14-8-7-11-4-1-2-6-13(11)16(14)17/h1-10H/b15-10+.
What are the key properties of (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one?
(2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one has a molecular weight of 294.40 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(thiophen-2-ylmethylidene)benzo[e][1]benzothiol-1-one is sourced from PubChem (CID 12004806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).