2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene

C20H20S — CID 123873382

IUPAC2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene
SMILESCC(C)=Cc1ccc(-c2ccc3cc(C)sc3c2)cc1C
InChIInChI=1S/C20H20S/c1-13(2)9-16-5-6-17(10-14(16)3)18-7-8-19-11-15(4)21-20(19)12-18/h5-12H,1-4H3
InChIKeyMRBYVIMVTVLGHQ-UHFFFAOYSA-N
MW292.45 g/mol
LogP6.61
Rot. Bonds2

About 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene

2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene (PubChem CID 123873382) has the molecular formula C20H20S and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene
PubChem CID123873382
Molecular FormulaC20H20S
Molecular Weight292.45 g/mol
Exact Mass292.13
IUPAC Name2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene
SMILESCC(C)=Cc1ccc(-c2ccc3cc(C)sc3c2)cc1C
InChIInChI=1S/C20H20S/c1-13(2)9-16-5-6-17(10-14(16)3)18-7-8-19-11-15(4)21-20(19)12-18/h5-12H,1-4H3
InChIKeyMRBYVIMVTVLGHQ-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene?
The IUPAC name of 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene (CID 123873382) is 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene.
What is the SMILES notation for 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene?
The canonical SMILES for 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene is CC(C)=Cc1ccc(-c2ccc3cc(C)sc3c2)cc1C.
What is the InChIKey of 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene?
The InChIKey is MRBYVIMVTVLGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S/c1-13(2)9-16-5-6-17(10-14(16)3)18-7-8-19-11-15(4)21-20(19)12-18/h5-12H,1-4H3.
What are the key properties of 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene?
2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene has a molecular weight of 292.45 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene is sourced from PubChem (CID 123873382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).