4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol

C26H24O2S — CID 3070119

IUPAC4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol
SMILESC=CCOc1ccc2c(c1)SCc1ccccc1/C(CC)=C\2c1ccc(O)cc1
InChIInChI=1S/C26H24O2S/c1-3-15-28-21-13-14-24-25(16-21)29-17-19-7-5-6-8-23(19)22(4-2)26(24)18-9-11-20(27)12-10-18/h3,5-14,16,27H,1,4,15,17H2,2H3/b26-22-
InChIKeyGOHGCXQNGFSDOM-ROMGYVFFSA-N
MW400.54 g/mol
LogP6.93
Rot. Bonds5

About 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol

4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol (PubChem CID 3070119) has the molecular formula C26H24O2S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol.

Molecular Properties

Compound Name4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol
PubChem CID3070119
Molecular FormulaC26H24O2S
Molecular Weight400.54 g/mol
Exact Mass400.15
IUPAC Name4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol
SMILESC=CCOc1ccc2c(c1)SCc1ccccc1/C(CC)=C\2c1ccc(O)cc1
InChIInChI=1S/C26H24O2S/c1-3-15-28-21-13-14-24-25(16-21)29-17-19-7-5-6-8-23(19)22(4-2)26(24)18-9-11-20(27)12-10-18/h3,5-14,16,27H,1,4,15,17H2,2H3/b26-22-
InChIKeyGOHGCXQNGFSDOM-ROMGYVFFSA-N
XLogP6.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol?
The IUPAC name of 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol (CID 3070119) is 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol.
What is the SMILES notation for 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol?
The canonical SMILES for 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol is C=CCOc1ccc2c(c1)SCc1ccccc1/C(CC)=C\2c1ccc(O)cc1.
What is the InChIKey of 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol?
The InChIKey is GOHGCXQNGFSDOM-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H24O2S/c1-3-15-28-21-13-14-24-25(16-21)29-17-19-7-5-6-8-23(19)22(4-2)26(24)18-9-11-20(27)12-10-18/h3,5-14,16,27H,1,4,15,17H2,2H3/b26-22-.
What are the key properties of 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol?
4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol has a molecular weight of 400.54 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol is sourced from PubChem (CID 3070119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).