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

C17H17FS — CID 69188417

IUPAC9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCC(C)c1ccc2c(c1)CCc1ccc(F)cc1S2
InChIInChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3
InChIKeyQEZUZXXLBLAREJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP5.20
Rot. Bonds1

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

9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 69188417) has the molecular formula C17H17FS and a molecular weight of 272.39 g/mol. Its IUPAC name is 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID69188417
Molecular FormulaC17H17FS
Molecular Weight272.39 g/mol
Exact Mass272.10
IUPAC Name9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCC(C)c1ccc2c(c1)CCc1ccc(F)cc1S2
InChIInChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3
InChIKeyQEZUZXXLBLAREJ-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine (CID 69188417) is 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine is CC(C)c1ccc2c(c1)CCc1ccc(F)cc1S2.
What is the InChIKey of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is QEZUZXXLBLAREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3.
What are the key properties of 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 272.39 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 69188417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).