2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole

C20H14S — CID 13128318

IUPAC2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
SMILESC(=C/c1cc2c(ccc3ccccc32)s1)\c1ccccc1
InChIInChI=1S/C20H14S/c1-2-6-15(7-3-1)10-12-17-14-19-18-9-5-4-8-16(18)11-13-20(19)21-17/h1-14H/b12-10+
InChIKeyOYYZFOGBOOZIRI-ZRDIBKRKSA-N
MW286.40 g/mol
LogP6.22
Rot. Bonds2

About 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole

2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole (PubChem CID 13128318) has the molecular formula C20H14S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
PubChem CID13128318
Molecular FormulaC20H14S
Molecular Weight286.40 g/mol
Exact Mass286.08
IUPAC Name2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
SMILESC(=C/c1cc2c(ccc3ccccc32)s1)\c1ccccc1
InChIInChI=1S/C20H14S/c1-2-6-15(7-3-1)10-12-17-14-19-18-9-5-4-8-16(18)11-13-20(19)21-17/h1-14H/b12-10+
InChIKeyOYYZFOGBOOZIRI-ZRDIBKRKSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole?
The IUPAC name of 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole (CID 13128318) is 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole?
The canonical SMILES for 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole is C(=C/c1cc2c(ccc3ccccc32)s1)\c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole?
The InChIKey is OYYZFOGBOOZIRI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H14S/c1-2-6-15(7-3-1)10-12-17-14-19-18-9-5-4-8-16(18)11-13-20(19)21-17/h1-14H/b12-10+.
What are the key properties of 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole?
2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole has a molecular weight of 286.40 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole is sourced from PubChem (CID 13128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).