3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene

C10H9F3S — CID 154555447

IUPAC3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene
SMILESCC1=CSC2=CC(C(F)(F)F)=CCC12
InChIInChI=1S/C10H9F3S/c1-6-5-14-9-4-7(10(11,12)13)2-3-8(6)9/h2,4-5,8H,3H2,1H3
InChIKeyOFHKGEPIBCBGOR-UHFFFAOYSA-N
MW218.24 g/mol
LogP4.03
Rot. Bonds

About 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene

3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene (PubChem CID 154555447) has the molecular formula C10H9F3S and a molecular weight of 218.24 g/mol. Its IUPAC name is 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene
PubChem CID154555447
Molecular FormulaC10H9F3S
Molecular Weight218.24 g/mol
Exact Mass218.04
IUPAC Name3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene
SMILESCC1=CSC2=CC(C(F)(F)F)=CCC12
InChIInChI=1S/C10H9F3S/c1-6-5-14-9-4-7(10(11,12)13)2-3-8(6)9/h2,4-5,8H,3H2,1H3
InChIKeyOFHKGEPIBCBGOR-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene?
The IUPAC name of 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene (CID 154555447) is 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene.
What is the SMILES notation for 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene?
The canonical SMILES for 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene is CC1=CSC2=CC(C(F)(F)F)=CCC12.
What is the InChIKey of 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene?
The InChIKey is OFHKGEPIBCBGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3S/c1-6-5-14-9-4-7(10(11,12)13)2-3-8(6)9/h2,4-5,8H,3H2,1H3.
What are the key properties of 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene?
3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene has a molecular weight of 218.24 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene is sourced from PubChem (CID 154555447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).