3,6-dimethyl-5,6-dihydro-1-benzothiophene

C10H12S — CID 89227295

IUPAC3,6-dimethyl-5,6-dihydro-1-benzothiophene
SMILESCc1csc2c1=CCC(C)C=2
InChIInChI=1S/C10H12S/c1-7-3-4-9-8(2)6-11-10(9)5-7/h4-7H,3H2,1-2H3
InChIKeyZIOHYKRVQZEFSV-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.66
Rot. Bonds

About 3,6-dimethyl-5,6-dihydro-1-benzothiophene

3,6-dimethyl-5,6-dihydro-1-benzothiophene (PubChem CID 89227295) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 3,6-dimethyl-5,6-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3,6-dimethyl-5,6-dihydro-1-benzothiophene
PubChem CID89227295
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name3,6-dimethyl-5,6-dihydro-1-benzothiophene
SMILESCc1csc2c1=CCC(C)C=2
InChIInChI=1S/C10H12S/c1-7-3-4-9-8(2)6-11-10(9)5-7/h4-7H,3H2,1-2H3
InChIKeyZIOHYKRVQZEFSV-UHFFFAOYSA-N
XLogP1.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5,6-dihydro-1-benzothiophene?
The IUPAC name of 3,6-dimethyl-5,6-dihydro-1-benzothiophene (CID 89227295) is 3,6-dimethyl-5,6-dihydro-1-benzothiophene.
What is the SMILES notation for 3,6-dimethyl-5,6-dihydro-1-benzothiophene?
The canonical SMILES for 3,6-dimethyl-5,6-dihydro-1-benzothiophene is Cc1csc2c1=CCC(C)C=2.
What is the InChIKey of 3,6-dimethyl-5,6-dihydro-1-benzothiophene?
The InChIKey is ZIOHYKRVQZEFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-7-3-4-9-8(2)6-11-10(9)5-7/h4-7H,3H2,1-2H3.
What are the key properties of 3,6-dimethyl-5,6-dihydro-1-benzothiophene?
3,6-dimethyl-5,6-dihydro-1-benzothiophene has a molecular weight of 164.27 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5,6-dihydro-1-benzothiophene is sourced from PubChem (CID 89227295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).