2-tert-butyl-4-methyl-1-benzothiophene

C13H16S — CID 20747379

IUPAC2-tert-butyl-4-methyl-1-benzothiophene
SMILESCc1cccc2sc(C(C)(C)C)cc12
InChIInChI=1S/C13H16S/c1-9-6-5-7-11-10(9)8-12(14-11)13(2,3)4/h5-8H,1-4H3
InChIKeyYGKFWIVODSHVFH-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.51
Rot. Bonds

About 2-tert-butyl-4-methyl-1-benzothiophene

2-tert-butyl-4-methyl-1-benzothiophene (PubChem CID 20747379) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-1-benzothiophene
PubChem CID20747379
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name2-tert-butyl-4-methyl-1-benzothiophene
SMILESCc1cccc2sc(C(C)(C)C)cc12
InChIInChI=1S/C13H16S/c1-9-6-5-7-11-10(9)8-12(14-11)13(2,3)4/h5-8H,1-4H3
InChIKeyYGKFWIVODSHVFH-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-1-benzothiophene?
The IUPAC name of 2-tert-butyl-4-methyl-1-benzothiophene (CID 20747379) is 2-tert-butyl-4-methyl-1-benzothiophene.
What is the SMILES notation for 2-tert-butyl-4-methyl-1-benzothiophene?
The canonical SMILES for 2-tert-butyl-4-methyl-1-benzothiophene is Cc1cccc2sc(C(C)(C)C)cc12.
What is the InChIKey of 2-tert-butyl-4-methyl-1-benzothiophene?
The InChIKey is YGKFWIVODSHVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-9-6-5-7-11-10(9)8-12(14-11)13(2,3)4/h5-8H,1-4H3.
What are the key properties of 2-tert-butyl-4-methyl-1-benzothiophene?
2-tert-butyl-4-methyl-1-benzothiophene has a molecular weight of 204.34 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-1-benzothiophene is sourced from PubChem (CID 20747379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).