6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol

C22H18OS — CID 13154023

IUPAC6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol
SMILESCCC1=C(c2ccccc2)c2ccc(O)cc2Sc2ccccc21
InChIInChI=1S/C22H18OS/c1-2-17-18-10-6-7-11-20(18)24-21-14-16(23)12-13-19(21)22(17)15-8-4-3-5-9-15/h3-14,23H,2H2,1H3
InChIKeyOBBBLBMGQNNILX-UHFFFAOYSA-N
MW330.45 g/mol
LogP6.23
Rot. Bonds2

About 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol

6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol (PubChem CID 13154023) has the molecular formula C22H18OS and a molecular weight of 330.45 g/mol. Its IUPAC name is 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol.

Molecular Properties

Compound Name6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol
PubChem CID13154023
Molecular FormulaC22H18OS
Molecular Weight330.45 g/mol
Exact Mass330.11
IUPAC Name6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol
SMILESCCC1=C(c2ccccc2)c2ccc(O)cc2Sc2ccccc21
InChIInChI=1S/C22H18OS/c1-2-17-18-10-6-7-11-20(18)24-21-14-16(23)12-13-19(21)22(17)15-8-4-3-5-9-15/h3-14,23H,2H2,1H3
InChIKeyOBBBLBMGQNNILX-UHFFFAOYSA-N
XLogP6.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol?
The IUPAC name of 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol (CID 13154023) is 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol.
What is the SMILES notation for 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol?
The canonical SMILES for 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol is CCC1=C(c2ccccc2)c2ccc(O)cc2Sc2ccccc21.
What is the InChIKey of 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol?
The InChIKey is OBBBLBMGQNNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18OS/c1-2-17-18-10-6-7-11-20(18)24-21-14-16(23)12-13-19(21)22(17)15-8-4-3-5-9-15/h3-14,23H,2H2,1H3.
What are the key properties of 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol?
6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol has a molecular weight of 330.45 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol is sourced from PubChem (CID 13154023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).