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

C17H17FS — CID 70369531

IUPAC10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccccc2SCc2cccc(F)c21
InChIInChI=1S/C17H17FS/c1-11(2)16-13-7-3-4-9-15(13)19-10-12-6-5-8-14(18)17(12)16/h3-9,11,16H,10H2,1-2H3
InChIKeyACPFAGPZURUGDU-UHFFFAOYSA-N
MW272.39 g/mol
LogP5.22
Rot. Bonds1

About 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70369531) has the molecular formula C17H17FS and a molecular weight of 272.39 g/mol. Its IUPAC name is 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70369531
Molecular FormulaC17H17FS
Molecular Weight272.39 g/mol
Exact Mass272.10
IUPAC Name10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccccc2SCc2cccc(F)c21
InChIInChI=1S/C17H17FS/c1-11(2)16-13-7-3-4-9-15(13)19-10-12-6-5-8-14(18)17(12)16/h3-9,11,16H,10H2,1-2H3
InChIKeyACPFAGPZURUGDU-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 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70369531) is 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)C1c2ccccc2SCc2cccc(F)c21.
What is the InChIKey of 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is ACPFAGPZURUGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FS/c1-11(2)16-13-7-3-4-9-15(13)19-10-12-6-5-8-14(18)17(12)16/h3-9,11,16H,10H2,1-2H3.
What are the key properties of 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
10-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 10-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70369531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).