(E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C17H14O5S — CID 175989189

IUPAC(E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2Cc2ccsc21
InChIInChI=1S/C13H10OS.C4H4O4/c14-12-8-10-4-2-1-3-9(10)7-11-5-6-15-13(11)12;5-3(6)1-2-4(7)8/h1-6H,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPIIGZNXHLCNOBS-WLHGVMLRSA-N
MW330.36 g/mol
LogP2.79
Rot. Bonds2

About (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

(E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 175989189) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID175989189
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name(E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2Cc2ccsc21
InChIInChI=1S/C13H10OS.C4H4O4/c14-12-8-10-4-2-1-3-9(10)7-11-5-6-15-13(11)12;5-3(6)1-2-4(7)8/h1-6H,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPIIGZNXHLCNOBS-WLHGVMLRSA-N
XLogP2.79
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 175989189) is (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is O=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2Cc2ccsc21.
What is the InChIKey of (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is PIIGZNXHLCNOBS-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H10OS.C4H4O4/c14-12-8-10-4-2-1-3-9(10)7-11-5-6-15-13(11)12;5-3(6)1-2-4(7)8/h1-6H,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
(E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 330.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 175989189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).