7-tert-butyl-4,5-dimethyl-1-benzothiophene

C14H18S — CID 134487221

IUPAC7-tert-butyl-4,5-dimethyl-1-benzothiophene
SMILESCc1cc(C(C)(C)C)c2sccc2c1C
InChIInChI=1S/C14H18S/c1-9-8-12(14(3,4)5)13-11(10(9)2)6-7-15-13/h6-8H,1-5H3
InChIKeyGVDYJPATMIQQDR-UHFFFAOYSA-N
MW218.36 g/mol
LogP4.82
Rot. Bonds

About 7-tert-butyl-4,5-dimethyl-1-benzothiophene

7-tert-butyl-4,5-dimethyl-1-benzothiophene (PubChem CID 134487221) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is 7-tert-butyl-4,5-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name7-tert-butyl-4,5-dimethyl-1-benzothiophene
PubChem CID134487221
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name7-tert-butyl-4,5-dimethyl-1-benzothiophene
SMILESCc1cc(C(C)(C)C)c2sccc2c1C
InChIInChI=1S/C14H18S/c1-9-8-12(14(3,4)5)13-11(10(9)2)6-7-15-13/h6-8H,1-5H3
InChIKeyGVDYJPATMIQQDR-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4,5-dimethyl-1-benzothiophene?
The IUPAC name of 7-tert-butyl-4,5-dimethyl-1-benzothiophene (CID 134487221) is 7-tert-butyl-4,5-dimethyl-1-benzothiophene.
What is the SMILES notation for 7-tert-butyl-4,5-dimethyl-1-benzothiophene?
The canonical SMILES for 7-tert-butyl-4,5-dimethyl-1-benzothiophene is Cc1cc(C(C)(C)C)c2sccc2c1C.
What is the InChIKey of 7-tert-butyl-4,5-dimethyl-1-benzothiophene?
The InChIKey is GVDYJPATMIQQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-9-8-12(14(3,4)5)13-11(10(9)2)6-7-15-13/h6-8H,1-5H3.
What are the key properties of 7-tert-butyl-4,5-dimethyl-1-benzothiophene?
7-tert-butyl-4,5-dimethyl-1-benzothiophene has a molecular weight of 218.36 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4,5-dimethyl-1-benzothiophene is sourced from PubChem (CID 134487221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).