11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]

C20H20F2S — CID 155104772

IUPAC11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]
SMILESCC(C)(C)C1c2ccccc2SC2(CC2)c2c1ccc(F)c2F
InChIInChI=1S/C20H20F2S/c1-19(2,3)16-12-6-4-5-7-15(12)23-20(10-11-20)17-13(16)8-9-14(21)18(17)22/h4-9,16H,10-11H2,1-3H3
InChIKeyFBMMXVYWCHJFNF-UHFFFAOYSA-N
MW330.44 g/mol
LogP6.24
Rot. Bonds

About 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]

11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane] (PubChem CID 155104772) has the molecular formula C20H20F2S and a molecular weight of 330.44 g/mol. Its IUPAC name is 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane].

Molecular Properties

Compound Name11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]
PubChem CID155104772
Molecular FormulaC20H20F2S
Molecular Weight330.44 g/mol
Exact Mass330.13
IUPAC Name11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]
SMILESCC(C)(C)C1c2ccccc2SC2(CC2)c2c1ccc(F)c2F
InChIInChI=1S/C20H20F2S/c1-19(2,3)16-12-6-4-5-7-15(12)23-20(10-11-20)17-13(16)8-9-14(21)18(17)22/h4-9,16H,10-11H2,1-3H3
InChIKeyFBMMXVYWCHJFNF-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]?
The IUPAC name of 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane] (CID 155104772) is 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane].
What is the SMILES notation for 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]?
The canonical SMILES for 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane] is CC(C)(C)C1c2ccccc2SC2(CC2)c2c1ccc(F)c2F.
What is the InChIKey of 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]?
The InChIKey is FBMMXVYWCHJFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2S/c1-19(2,3)16-12-6-4-5-7-15(12)23-20(10-11-20)17-13(16)8-9-14(21)18(17)22/h4-9,16H,10-11H2,1-3H3.
What are the key properties of 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane]?
11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane] has a molecular weight of 330.44 g/mol, XLogP of 6.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-7,8-difluorospiro[11H-benzo[c][1]benzothiepine-6,1'-cyclopropane] is sourced from PubChem (CID 155104772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).