4,5,7-trimethyl-1-benzothiophene

C11H12S — CID 59646225

IUPAC4,5,7-trimethyl-1-benzothiophene
SMILESCc1cc(C)c2sccc2c1C
InChIInChI=1S/C11H12S/c1-7-6-8(2)11-10(9(7)3)4-5-12-11/h4-6H,1-3H3
InChIKeyDIGJOFVQSHJPDD-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.83
Rot. Bonds

About 4,5,7-trimethyl-1-benzothiophene

4,5,7-trimethyl-1-benzothiophene (PubChem CID 59646225) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 4,5,7-trimethyl-1-benzothiophene.

Molecular Properties

Compound Name4,5,7-trimethyl-1-benzothiophene
PubChem CID59646225
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name4,5,7-trimethyl-1-benzothiophene
SMILESCc1cc(C)c2sccc2c1C
InChIInChI=1S/C11H12S/c1-7-6-8(2)11-10(9(7)3)4-5-12-11/h4-6H,1-3H3
InChIKeyDIGJOFVQSHJPDD-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trimethyl-1-benzothiophene?
The IUPAC name of 4,5,7-trimethyl-1-benzothiophene (CID 59646225) is 4,5,7-trimethyl-1-benzothiophene.
What is the SMILES notation for 4,5,7-trimethyl-1-benzothiophene?
The canonical SMILES for 4,5,7-trimethyl-1-benzothiophene is Cc1cc(C)c2sccc2c1C.
What is the InChIKey of 4,5,7-trimethyl-1-benzothiophene?
The InChIKey is DIGJOFVQSHJPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-7-6-8(2)11-10(9(7)3)4-5-12-11/h4-6H,1-3H3.
What are the key properties of 4,5,7-trimethyl-1-benzothiophene?
4,5,7-trimethyl-1-benzothiophene has a molecular weight of 176.28 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trimethyl-1-benzothiophene is sourced from PubChem (CID 59646225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).