3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene

C11H9F3S — CID 142164542

IUPAC3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene
SMILESCC1=CSC2=CC(C(F)(F)F)=CC=CC12
InChIInChI=1S/C11H9F3S/c1-7-6-15-10-5-8(11(12,13)14)3-2-4-9(7)10/h2-6,9H,1H3
InChIKeyURYQOTUVLSRANF-UHFFFAOYSA-N
MW230.25 g/mol
LogP4.20
Rot. Bonds

About 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene

3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene (PubChem CID 142164542) has the molecular formula C11H9F3S and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene.

Molecular Properties

Compound Name3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene
PubChem CID142164542
Molecular FormulaC11H9F3S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene
SMILESCC1=CSC2=CC(C(F)(F)F)=CC=CC12
InChIInChI=1S/C11H9F3S/c1-7-6-15-10-5-8(11(12,13)14)3-2-4-9(7)10/h2-6,9H,1H3
InChIKeyURYQOTUVLSRANF-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
13-Fluoro-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,10,13-hexaene
CID 91527849
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
4-[(Z)-2-methylsulfanylprop-1-enyl]-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 132198908
5-[(Z)-3,3,3-trifluoroprop-1-enyl]-5,6-dihydro-1-benzothiophene
CID 134184955
6-fluoro-3-methyl-7H-cyclohepta[b]thiophene
CID 142164216
(3Z)-4-methyl-3-[(2E)-3-(trifluoromethyl)penta-2,4-dienylidene]thiophene
CID 142164344
(2E)-4-methyl-3-methylidene-2-[(E)-2-(trifluoromethyl)but-2-enylidene]thiophene
CID 142164566
(3Z)-5-methylidene-7-methylsulfanyl-2-(trifluoromethyl)hepta-1,3-diene
CID 144530557
7-Fluoro-6-methyl-5,6-dihydro-1-benzothiophene
CID 155372178
1-(4-Methylcyclohexa-2,4-dien-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 156124399

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene?
The IUPAC name of 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene (CID 142164542) is 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene.
What is the SMILES notation for 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene?
The canonical SMILES for 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene is CC1=CSC2=CC(C(F)(F)F)=CC=CC12.
What is the InChIKey of 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene?
The InChIKey is URYQOTUVLSRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3S/c1-7-6-15-10-5-8(11(12,13)14)3-2-4-9(7)10/h2-6,9H,1H3.
What are the key properties of 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene?
3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene has a molecular weight of 230.25 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(trifluoromethyl)-3aH-cyclohepta[b]thiophene is sourced from PubChem (CID 142164542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).