9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

C17H17FOS — CID 15581166

IUPAC9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCC(C)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C17H17FOS/c1-10(2)11-4-6-16-14(7-11)15(19)8-12-3-5-13(18)9-17(12)20-16/h3-7,9-10,15,19H,8H2,1-2H3
InChIKeyTXPHYNLMWBURAN-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.69
Rot. Bonds1

About 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (PubChem CID 15581166) has the molecular formula C17H17FOS and a molecular weight of 288.39 g/mol. Its IUPAC name is 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
PubChem CID15581166
Molecular FormulaC17H17FOS
Molecular Weight288.39 g/mol
Exact Mass288.10
IUPAC Name9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCC(C)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C17H17FOS/c1-10(2)11-4-6-16-14(7-11)15(19)8-12-3-5-13(18)9-17(12)20-16/h3-7,9-10,15,19H,8H2,1-2H3
InChIKeyTXPHYNLMWBURAN-UHFFFAOYSA-N
XLogP4.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The IUPAC name of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (CID 15581166) is 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The canonical SMILES for 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is CC(C)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2.
What is the InChIKey of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The InChIKey is TXPHYNLMWBURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FOS/c1-10(2)11-4-6-16-14(7-11)15(19)8-12-3-5-13(18)9-17(12)20-16/h3-7,9-10,15,19H,8H2,1-2H3.
What are the key properties of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol has a molecular weight of 288.39 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 15581166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).