7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine

C17H12F2OS — CID 175841447

IUPAC7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine
SMILESC=CCOc1cc(F)c(F)c2c1=Cc1ccccc1SC=2
InChIInChI=1S/C17H12F2OS/c1-2-7-20-15-9-14(18)17(19)13-10-21-16-6-4-3-5-11(16)8-12(13)15/h2-6,8-10H,1,7H2
InChIKeyBFRALLNXGXIHJQ-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.20
Rot. Bonds3

About 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine

7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine (PubChem CID 175841447) has the molecular formula C17H12F2OS and a molecular weight of 302.35 g/mol. Its IUPAC name is 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine.

Molecular Properties

Compound Name7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine
PubChem CID175841447
Molecular FormulaC17H12F2OS
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine
SMILESC=CCOc1cc(F)c(F)c2c1=Cc1ccccc1SC=2
InChIInChI=1S/C17H12F2OS/c1-2-7-20-15-9-14(18)17(19)13-10-21-16-6-4-3-5-11(16)8-12(13)15/h2-6,8-10H,1,7H2
InChIKeyBFRALLNXGXIHJQ-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine?
The IUPAC name of 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine (CID 175841447) is 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine.
What is the SMILES notation for 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine?
The canonical SMILES for 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine is C=CCOc1cc(F)c(F)c2c1=Cc1ccccc1SC=2.
What is the InChIKey of 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine?
The InChIKey is BFRALLNXGXIHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2OS/c1-2-7-20-15-9-14(18)17(19)13-10-21-16-6-4-3-5-11(16)8-12(13)15/h2-6,8-10H,1,7H2.
What are the key properties of 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine?
7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine has a molecular weight of 302.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine is sourced from PubChem (CID 175841447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).