7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran

C18H22OS — CID 10850793

IUPAC7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran
SMILESCC(C)(C)c1cc(-c2cccs2)cc2c1OCC2(C)C
InChIInChI=1S/C18H22OS/c1-17(2,3)13-9-12(15-7-6-8-20-15)10-14-16(13)19-11-18(14,4)5/h6-10H,11H2,1-5H3
InChIKeyKXCJXXZNWBYCRI-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.38
Rot. Bonds1

About 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran

7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran (PubChem CID 10850793) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran.

Molecular Properties

Compound Name7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran
PubChem CID10850793
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran
SMILESCC(C)(C)c1cc(-c2cccs2)cc2c1OCC2(C)C
InChIInChI=1S/C18H22OS/c1-17(2,3)13-9-12(15-7-6-8-20-15)10-14-16(13)19-11-18(14,4)5/h6-10H,11H2,1-5H3
InChIKeyKXCJXXZNWBYCRI-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran?
The IUPAC name of 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran (CID 10850793) is 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran.
What is the SMILES notation for 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran?
The canonical SMILES for 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran is CC(C)(C)c1cc(-c2cccs2)cc2c1OCC2(C)C.
What is the InChIKey of 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran?
The InChIKey is KXCJXXZNWBYCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c1-17(2,3)13-9-12(15-7-6-8-20-15)10-14-16(13)19-11-18(14,4)5/h6-10H,11H2,1-5H3.
What are the key properties of 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran?
7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran has a molecular weight of 286.44 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran is sourced from PubChem (CID 10850793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).