3,5,6-trimethyl-2,3-dihydro-1-benzothiophene

C11H14S — CID 142039764

IUPAC3,5,6-trimethyl-2,3-dihydro-1-benzothiophene
SMILESCc1cc2c(cc1C)C(C)CS2
InChIInChI=1S/C11H14S/c1-7-4-10-9(3)6-12-11(10)5-8(7)2/h4-5,9H,6H2,1-3H3
InChIKeyKHFYONSSIDFJEX-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.51
Rot. Bonds

About 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene

3,5,6-trimethyl-2,3-dihydro-1-benzothiophene (PubChem CID 142039764) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3,5,6-trimethyl-2,3-dihydro-1-benzothiophene
PubChem CID142039764
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3,5,6-trimethyl-2,3-dihydro-1-benzothiophene
SMILESCc1cc2c(cc1C)C(C)CS2
InChIInChI=1S/C11H14S/c1-7-4-10-9(3)6-12-11(10)5-8(7)2/h4-5,9H,6H2,1-3H3
InChIKeyKHFYONSSIDFJEX-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene (CID 142039764) is 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene is Cc1cc2c(cc1C)C(C)CS2.
What is the InChIKey of 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene?
The InChIKey is KHFYONSSIDFJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-7-4-10-9(3)6-12-11(10)5-8(7)2/h4-5,9H,6H2,1-3H3.
What are the key properties of 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene?
3,5,6-trimethyl-2,3-dihydro-1-benzothiophene has a molecular weight of 178.30 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 142039764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).