7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane

C16H16F2S — CID 145179456

IUPAC7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane
SMILESCC.Fc1ccc2c(c1F)CSc1ccccc1C2
InChIInChI=1S/C14H10F2S.C2H6/c15-12-6-5-9-7-10-3-1-2-4-13(10)17-8-11(9)14(12)16;1-2/h1-6H,7-8H2;1-2H3
InChIKeyGWMOHUMSPWIICO-UHFFFAOYSA-N
MW278.37 g/mol
LogP5.19
Rot. Bonds

About 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane

7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane (PubChem CID 145179456) has the molecular formula C16H16F2S and a molecular weight of 278.37 g/mol. Its IUPAC name is 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane.

Molecular Properties

Compound Name7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane
PubChem CID145179456
Molecular FormulaC16H16F2S
Molecular Weight278.37 g/mol
Exact Mass278.09
IUPAC Name7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane
SMILESCC.Fc1ccc2c(c1F)CSc1ccccc1C2
InChIInChI=1S/C14H10F2S.C2H6/c15-12-6-5-9-7-10-3-1-2-4-13(10)17-8-11(9)14(12)16;1-2/h1-6H,7-8H2;1-2H3
InChIKeyGWMOHUMSPWIICO-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
The IUPAC name of 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane (CID 145179456) is 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane.
What is the SMILES notation for 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
The canonical SMILES for 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane is CC.Fc1ccc2c(c1F)CSc1ccccc1C2.
What is the InChIKey of 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
The InChIKey is GWMOHUMSPWIICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2S.C2H6/c15-12-6-5-9-7-10-3-1-2-4-13(10)17-8-11(9)14(12)16;1-2/h1-6H,7-8H2;1-2H3.
What are the key properties of 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane has a molecular weight of 278.37 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane is sourced from PubChem (CID 145179456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).