5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene

C17H24S — CID 70331323

IUPAC5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene
SMILESCc1sc2c(C)c(C)c(C(C)(C)C)c(C)c2c1C
InChIInChI=1S/C17H24S/c1-9-10(2)16-14(11(3)13(5)18-16)12(4)15(9)17(6,7)8/h1-8H3
InChIKeyNVJKOKHNVFKJFN-UHFFFAOYSA-N
MW260.45 g/mol
LogP5.74
Rot. Bonds

About 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene

5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene (PubChem CID 70331323) has the molecular formula C17H24S and a molecular weight of 260.45 g/mol. Its IUPAC name is 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene.

Molecular Properties

Compound Name5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene
PubChem CID70331323
Molecular FormulaC17H24S
Molecular Weight260.45 g/mol
Exact Mass260.16
IUPAC Name5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene
SMILESCc1sc2c(C)c(C)c(C(C)(C)C)c(C)c2c1C
InChIInChI=1S/C17H24S/c1-9-10(2)16-14(11(3)13(5)18-16)12(4)15(9)17(6,7)8/h1-8H3
InChIKeyNVJKOKHNVFKJFN-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene?
The IUPAC name of 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene (CID 70331323) is 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene.
What is the SMILES notation for 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene?
The canonical SMILES for 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene is Cc1sc2c(C)c(C)c(C(C)(C)C)c(C)c2c1C.
What is the InChIKey of 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene?
The InChIKey is NVJKOKHNVFKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24S/c1-9-10(2)16-14(11(3)13(5)18-16)12(4)15(9)17(6,7)8/h1-8H3.
What are the key properties of 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene?
5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene has a molecular weight of 260.45 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3,4,6,7-pentamethyl-1-benzothiophene is sourced from PubChem (CID 70331323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).