3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene

C11H14S — CID 23450672

IUPAC3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene
SMILESCC1=CC=C(C)C2SCC(C)=C12
InChIInChI=1S/C11H14S/c1-7-4-5-8(2)11-10(7)9(3)6-12-11/h4-5,11H,6H2,1-3H3
InChIKeyUMWHPPANFMUYIY-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.32
Rot. Bonds

About 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene

3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene (PubChem CID 23450672) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene
PubChem CID23450672
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene
SMILESCC1=CC=C(C)C2SCC(C)=C12
InChIInChI=1S/C11H14S/c1-7-4-5-8(2)11-10(7)9(3)6-12-11/h4-5,11H,6H2,1-3H3
InChIKeyUMWHPPANFMUYIY-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene?
The IUPAC name of 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene (CID 23450672) is 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene.
What is the SMILES notation for 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene?
The canonical SMILES for 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene is CC1=CC=C(C)C2SCC(C)=C12.
What is the InChIKey of 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene?
The InChIKey is UMWHPPANFMUYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-7-4-5-8(2)11-10(7)9(3)6-12-11/h4-5,11H,6H2,1-3H3.
What are the key properties of 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene?
3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene has a molecular weight of 178.30 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-2,7a-dihydro-1-benzothiophene is sourced from PubChem (CID 23450672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).