1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene

C11H14F2S — CID 170282739

IUPAC1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene
SMILESCCc1sc(C)c2c1CC(F)(F)CC2
InChIInChI=1S/C11H14F2S/c1-3-10-9-6-11(12,13)5-4-8(9)7(2)14-10/h3-6H2,1-2H3
InChIKeyCZMMMCKSGYOGBV-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.74
Rot. Bonds1

About 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene

1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene (PubChem CID 170282739) has the molecular formula C11H14F2S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene.

Molecular Properties

Compound Name1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene
PubChem CID170282739
Molecular FormulaC11H14F2S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene
SMILESCCc1sc(C)c2c1CC(F)(F)CC2
InChIInChI=1S/C11H14F2S/c1-3-10-9-6-11(12,13)5-4-8(9)7(2)14-10/h3-6H2,1-2H3
InChIKeyCZMMMCKSGYOGBV-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene?
The IUPAC name of 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene (CID 170282739) is 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene.
What is the SMILES notation for 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene?
The canonical SMILES for 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene is CCc1sc(C)c2c1CC(F)(F)CC2.
What is the InChIKey of 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene?
The InChIKey is CZMMMCKSGYOGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2S/c1-3-10-9-6-11(12,13)5-4-8(9)7(2)14-10/h3-6H2,1-2H3.
What are the key properties of 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene?
1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene has a molecular weight of 216.30 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,6-difluoro-3-methyl-5,7-dihydro-4H-2-benzothiophene is sourced from PubChem (CID 170282739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).