6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene

C15H18ClF3S — CID 140581912

IUPAC6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCC1=Cc2ccc(C(C)(C)C)cc2S1(Cl)C(F)(F)F
InChIInChI=1S/C15H18ClF3S/c1-5-12-8-10-6-7-11(14(2,3)4)9-13(10)20(12,16)15(17,18)19/h6-9H,5H2,1-4H3
InChIKeyGHIYTOVFESIHFR-UHFFFAOYSA-N
MW322.82 g/mol
LogP6.59
Rot. Bonds1

About 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene

6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581912) has the molecular formula C15H18ClF3S and a molecular weight of 322.82 g/mol. Its IUPAC name is 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581912
Molecular FormulaC15H18ClF3S
Molecular Weight322.82 g/mol
Exact Mass322.08
IUPAC Name6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCC1=Cc2ccc(C(C)(C)C)cc2S1(Cl)C(F)(F)F
InChIInChI=1S/C15H18ClF3S/c1-5-12-8-10-6-7-11(14(2,3)4)9-13(10)20(12,16)15(17,18)19/h6-9H,5H2,1-4H3
InChIKeyGHIYTOVFESIHFR-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581912) is 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene is CCC1=Cc2ccc(C(C)(C)C)cc2S1(Cl)C(F)(F)F.
What is the InChIKey of 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is GHIYTOVFESIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3S/c1-5-12-8-10-6-7-11(14(2,3)4)9-13(10)20(12,16)15(17,18)19/h6-9H,5H2,1-4H3.
What are the key properties of 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene?
6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 322.82 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).