8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

C17H17FS — CID 70369220

IUPAC8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccc(F)cc2CSc2ccccc21
InChIInChI=1S/C17H17FS/c1-11(2)17-14-8-7-13(18)9-12(14)10-19-16-6-4-3-5-15(16)17/h3-9,11,17H,10H2,1-2H3
InChIKeyFCIQTLBICZQAIP-UHFFFAOYSA-N
MW272.39 g/mol
LogP5.22
Rot. Bonds1

About 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70369220) has the molecular formula C17H17FS and a molecular weight of 272.39 g/mol. Its IUPAC name is 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70369220
Molecular FormulaC17H17FS
Molecular Weight272.39 g/mol
Exact Mass272.10
IUPAC Name8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccc(F)cc2CSc2ccccc21
InChIInChI=1S/C17H17FS/c1-11(2)17-14-8-7-13(18)9-12(14)10-19-16-6-4-3-5-15(16)17/h3-9,11,17H,10H2,1-2H3
InChIKeyFCIQTLBICZQAIP-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70369220) is 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)C1c2ccc(F)cc2CSc2ccccc21.
What is the InChIKey of 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is FCIQTLBICZQAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FS/c1-11(2)17-14-8-7-13(18)9-12(14)10-19-16-6-4-3-5-15(16)17/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 272.39 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70369220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).