2,5,7-trimethyl-1-benzothiophene

C11H12S — CID 600669

IUPAC2,5,7-trimethyl-1-benzothiophene
SMILESCc1cc(C)c2sc(C)cc2c1
InChIInChI=1S/C11H12S/c1-7-4-8(2)11-10(5-7)6-9(3)12-11/h4-6H,1-3H3
InChIKeyPNEAISMECMOVFA-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.83
Rot. Bonds

About 2,5,7-trimethyl-1-benzothiophene

2,5,7-trimethyl-1-benzothiophene (PubChem CID 600669) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,5,7-trimethyl-1-benzothiophene.

Molecular Properties

Compound Name2,5,7-trimethyl-1-benzothiophene
PubChem CID600669
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name2,5,7-trimethyl-1-benzothiophene
SMILESCc1cc(C)c2sc(C)cc2c1
InChIInChI=1S/C11H12S/c1-7-4-8(2)11-10(5-7)6-9(3)12-11/h4-6H,1-3H3
InChIKeyPNEAISMECMOVFA-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 2,5,7-trimethyl-1-benzothiophene?
The IUPAC name of 2,5,7-trimethyl-1-benzothiophene (CID 600669) is 2,5,7-trimethyl-1-benzothiophene.
What is the SMILES notation for 2,5,7-trimethyl-1-benzothiophene?
The canonical SMILES for 2,5,7-trimethyl-1-benzothiophene is Cc1cc(C)c2sc(C)cc2c1.
What is the InChIKey of 2,5,7-trimethyl-1-benzothiophene?
The InChIKey is PNEAISMECMOVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-7-4-8(2)11-10(5-7)6-9(3)12-11/h4-6H,1-3H3.
What are the key properties of 2,5,7-trimethyl-1-benzothiophene?
2,5,7-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 2,5,7-trimethyl-1-benzothiophene is sourced from PubChem (CID 600669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).