3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene

C11H11F3S — CID 162553762

IUPAC3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene
SMILESCC1=CSC2C1=CC=C(C(F)(F)F)C2C
InChIInChI=1S/C11H11F3S/c1-6-5-15-10-7(2)9(11(12,13)14)4-3-8(6)10/h3-5,7,10H,1-2H3
InChIKeyWIDJUOHNVALQHM-UHFFFAOYSA-N
MW232.27 g/mol
LogP4.07
Rot. Bonds

About 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene

3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene (PubChem CID 162553762) has the molecular formula C11H11F3S and a molecular weight of 232.27 g/mol. Its IUPAC name is 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene
PubChem CID162553762
Molecular FormulaC11H11F3S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene
SMILESCC1=CSC2C1=CC=C(C(F)(F)F)C2C
InChIInChI=1S/C11H11F3S/c1-6-5-15-10-7(2)9(11(12,13)14)4-3-8(6)10/h3-5,7,10H,1-2H3
InChIKeyWIDJUOHNVALQHM-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
3-[3-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2H-thiete
CID 89791542
3,5-Difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
CID 123848012
5-[(Z)-3,3,3-trifluoroprop-1-enyl]-5,6-dihydro-1-benzothiophene
CID 134184955
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexene
CID 134474834
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
2-Fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene
CID 156578989
1-Ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
CID 163917748
3-Methyl-5-methylsulfanyl-1-(trifluoromethyl)cyclopentene
CID 166769025
1-Methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 166786201
5-(2-Fluorocyclohex-2-en-1-yl)-3-methylidenethiophene
CID 170191373
5-Methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 173055862

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene?
The IUPAC name of 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene (CID 162553762) is 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene.
What is the SMILES notation for 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene?
The canonical SMILES for 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene is CC1=CSC2C1=CC=C(C(F)(F)F)C2C.
What is the InChIKey of 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene?
The InChIKey is WIDJUOHNVALQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3S/c1-6-5-15-10-7(2)9(11(12,13)14)4-3-8(6)10/h3-5,7,10H,1-2H3.
What are the key properties of 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene?
3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene has a molecular weight of 232.27 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene is sourced from PubChem (CID 162553762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).