(2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

C20H16S — CID 59770262

IUPAC(2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESC(=C1\c2ccccc2CCc2sccc21)\c1ccccc1
InChIInChI=1S/C20H16S/c1-2-6-15(7-3-1)14-19-17-9-5-4-8-16(17)10-11-20-18(19)12-13-21-20/h1-9,12-14H,10-11H2/b19-14+
InChIKeyVSGYDOOJAHBZKE-XMHGGMMESA-N
MW288.42 g/mol
LogP5.44
Rot. Bonds1

About (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

(2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (PubChem CID 59770262) has the molecular formula C20H16S and a molecular weight of 288.42 g/mol. Its IUPAC name is (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.

Molecular Properties

Compound Name(2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
PubChem CID59770262
Molecular FormulaC20H16S
Molecular Weight288.42 g/mol
Exact Mass288.10
IUPAC Name(2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESC(=C1\c2ccccc2CCc2sccc21)\c1ccccc1
InChIInChI=1S/C20H16S/c1-2-6-15(7-3-1)14-19-17-9-5-4-8-16(17)10-11-20-18(19)12-13-21-20/h1-9,12-14H,10-11H2/b19-14+
InChIKeyVSGYDOOJAHBZKE-XMHGGMMESA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The IUPAC name of (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (CID 59770262) is (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.
What is the SMILES notation for (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The canonical SMILES for (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is C(=C1\c2ccccc2CCc2sccc21)\c1ccccc1.
What is the InChIKey of (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The InChIKey is VSGYDOOJAHBZKE-XMHGGMMESA-N. The full InChI is InChI=1S/C20H16S/c1-2-6-15(7-3-1)14-19-17-9-5-4-8-16(17)10-11-20-18(19)12-13-21-20/h1-9,12-14H,10-11H2/b19-14+.
What are the key properties of (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
(2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene has a molecular weight of 288.42 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is sourced from PubChem (CID 59770262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).