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

C16H20ClF3S — CID 140581823

IUPAC6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCC1=Cc2ccc(C(C)(C)C)cc2S1(Cl)C(F)(F)F
InChIInChI=1S/C16H20ClF3S/c1-5-6-13-9-11-7-8-12(15(2,3)4)10-14(11)21(13,17)16(18,19)20/h7-10H,5-6H2,1-4H3
InChIKeyYNJSOMYQCQKNLT-UHFFFAOYSA-N
MW336.85 g/mol
LogP6.98
Rot. Bonds2

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

6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581823) has the molecular formula C16H20ClF3S and a molecular weight of 336.85 g/mol. Its IUPAC name is 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581823
Molecular FormulaC16H20ClF3S
Molecular Weight336.85 g/mol
Exact Mass336.09
IUPAC Name6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCC1=Cc2ccc(C(C)(C)C)cc2S1(Cl)C(F)(F)F
InChIInChI=1S/C16H20ClF3S/c1-5-6-13-9-11-7-8-12(15(2,3)4)10-14(11)21(13,17)16(18,19)20/h7-10H,5-6H2,1-4H3
InChIKeyYNJSOMYQCQKNLT-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.85
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581912
2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581925
1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
CID 140581938
1-chloro-2-cyclopropyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581910
6-tert-butyl-1,2,3,4-tetrapropylnaphthalene
CID 101211334
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
1-bromo-4-tert-butyl-2-propylbenzene
CID 174167812
5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87943923
1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581663
4-tert-butyl-N-methyl-2-propylaniline
CID 130296266
4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline
CID 144536858
[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
CID 87943462

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581823) is 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene is CCCC1=Cc2ccc(C(C)(C)C)cc2S1(Cl)C(F)(F)F.
What is the InChIKey of 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is YNJSOMYQCQKNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3S/c1-5-6-13-9-11-7-8-12(15(2,3)4)10-14(11)21(13,17)16(18,19)20/h7-10H,5-6H2,1-4H3.
What are the key properties of 6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene?
6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 336.85 g/mol, XLogP of 6.98, 2 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-propyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).