5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine

C17H13F3S — CID 21415453

IUPAC5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine
SMILESCC1=C(C)c2cc(C(F)(F)F)ccc2Sc2ccccc21
InChIInChI=1S/C17H13F3S/c1-10-11(2)14-9-12(17(18,19)20)7-8-16(14)21-15-6-4-3-5-13(10)15/h3-9H,1-2H3
InChIKeyOHKCIXOBHLRXSB-UHFFFAOYSA-N
MW306.35 g/mol
LogP6.12
Rot. Bonds

About 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine

5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine (PubChem CID 21415453) has the molecular formula C17H13F3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine.

Molecular Properties

Compound Name5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine
PubChem CID21415453
Molecular FormulaC17H13F3S
Molecular Weight306.35 g/mol
Exact Mass306.07
IUPAC Name5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine
SMILESCC1=C(C)c2cc(C(F)(F)F)ccc2Sc2ccccc21
InChIInChI=1S/C17H13F3S/c1-10-11(2)14-9-12(17(18,19)20)7-8-16(14)21-15-6-4-3-5-13(10)15/h3-9H,1-2H3
InChIKeyOHKCIXOBHLRXSB-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.35
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine?
The IUPAC name of 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine (CID 21415453) is 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine.
What is the SMILES notation for 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine?
The canonical SMILES for 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine is CC1=C(C)c2cc(C(F)(F)F)ccc2Sc2ccccc21.
What is the InChIKey of 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine?
The InChIKey is OHKCIXOBHLRXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3S/c1-10-11(2)14-9-12(17(18,19)20)7-8-16(14)21-15-6-4-3-5-13(10)15/h3-9H,1-2H3.
What are the key properties of 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine?
5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine has a molecular weight of 306.35 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine is sourced from PubChem (CID 21415453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).