3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

C17H15FOS — CID 69322834

IUPAC3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESC=CCC1c2ccccc2Sc2ccc(F)cc2C1O
InChIInChI=1S/C17H15FOS/c1-2-5-13-12-6-3-4-7-15(12)20-16-9-8-11(18)10-14(16)17(13)19/h2-4,6-10,13,17,19H,1,5H2
InChIKeyRBODSPWVTFOEQI-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.68
Rot. Bonds2

About 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (PubChem CID 69322834) has the molecular formula C17H15FOS and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
PubChem CID69322834
Molecular FormulaC17H15FOS
Molecular Weight286.37 g/mol
Exact Mass286.08
IUPAC Name3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESC=CCC1c2ccccc2Sc2ccc(F)cc2C1O
InChIInChI=1S/C17H15FOS/c1-2-5-13-12-6-3-4-7-15(12)20-16-9-8-11(18)10-14(16)17(13)19/h2-4,6-10,13,17,19H,1,5H2
InChIKeyRBODSPWVTFOEQI-UHFFFAOYSA-N
XLogP4.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The IUPAC name of 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (CID 69322834) is 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The canonical SMILES for 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is C=CCC1c2ccccc2Sc2ccc(F)cc2C1O.
What is the InChIKey of 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The InChIKey is RBODSPWVTFOEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FOS/c1-2-5-13-12-6-3-4-7-15(12)20-16-9-8-11(18)10-14(16)17(13)19/h2-4,6-10,13,17,19H,1,5H2.
What are the key properties of 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol has a molecular weight of 286.37 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 69322834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).