(4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione

C13H11NO2S — CID 142370912

IUPAC(4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione
SMILESC=Cc1cccc2c1/C(=C\C)C(=O)N(S)C2=O
InChIInChI=1S/C13H11NO2S/c1-3-8-6-5-7-10-11(8)9(4-2)12(15)14(17)13(10)16/h3-7,17H,1H2,2H3/b9-4+
InChIKeyCHCLVDLIMMTBHM-RUDMXATFSA-N
MW245.30 g/mol
LogP2.56
Rot. Bonds1

About (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione

(4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione (PubChem CID 142370912) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione
PubChem CID142370912
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name(4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione
SMILESC=Cc1cccc2c1/C(=C\C)C(=O)N(S)C2=O
InChIInChI=1S/C13H11NO2S/c1-3-8-6-5-7-10-11(8)9(4-2)12(15)14(17)13(10)16/h3-7,17H,1H2,2H3/b9-4+
InChIKeyCHCLVDLIMMTBHM-RUDMXATFSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione?
The IUPAC name of (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione (CID 142370912) is (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione.
What is the SMILES notation for (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione?
The canonical SMILES for (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione is C=Cc1cccc2c1/C(=C\C)C(=O)N(S)C2=O.
What is the InChIKey of (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione?
The InChIKey is CHCLVDLIMMTBHM-RUDMXATFSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-3-8-6-5-7-10-11(8)9(4-2)12(15)14(17)13(10)16/h3-7,17H,1H2,2H3/b9-4+.
What are the key properties of (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione?
(4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione has a molecular weight of 245.30 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-ethenyl-4-ethylidene-2-sulfanylisoquinoline-1,3-dione is sourced from PubChem (CID 142370912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).