(3E)-3-benzylidenethiolane-2,5-dione

C11H8O2S — CID 46914138

IUPAC(3E)-3-benzylidenethiolane-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2)C(=O)S1
InChIInChI=1S/C11H8O2S/c12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+
InChIKeyRVCNZPMMEPQNHI-RMKNXTFCSA-N
MW204.25 g/mol
LogP2.26
Rot. Bonds1

About (3E)-3-benzylidenethiolane-2,5-dione

(3E)-3-benzylidenethiolane-2,5-dione (PubChem CID 46914138) has the molecular formula C11H8O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is (3E)-3-benzylidenethiolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-benzylidenethiolane-2,5-dione
PubChem CID46914138
Molecular FormulaC11H8O2S
Molecular Weight204.25 g/mol
Exact Mass204.02
IUPAC Name(3E)-3-benzylidenethiolane-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2)C(=O)S1
InChIInChI=1S/C11H8O2S/c12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+
InChIKeyRVCNZPMMEPQNHI-RMKNXTFCSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidenethiolane-2,5-dione?
The IUPAC name of (3E)-3-benzylidenethiolane-2,5-dione (CID 46914138) is (3E)-3-benzylidenethiolane-2,5-dione.
What is the SMILES notation for (3E)-3-benzylidenethiolane-2,5-dione?
The canonical SMILES for (3E)-3-benzylidenethiolane-2,5-dione is O=C1C/C(=C\c2ccccc2)C(=O)S1.
What is the InChIKey of (3E)-3-benzylidenethiolane-2,5-dione?
The InChIKey is RVCNZPMMEPQNHI-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H8O2S/c12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+.
What are the key properties of (3E)-3-benzylidenethiolane-2,5-dione?
(3E)-3-benzylidenethiolane-2,5-dione has a molecular weight of 204.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidenethiolane-2,5-dione is sourced from PubChem (CID 46914138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).