7-tert-butyl-2-phenylsulfanyl-1-benzofuran

C18H18OS — CID 102503536

IUPAC7-tert-butyl-2-phenylsulfanyl-1-benzofuran
SMILESCC(C)(C)c1cccc2cc(Sc3ccccc3)oc12
InChIInChI=1S/C18H18OS/c1-18(2,3)15-11-7-8-13-12-16(19-17(13)15)20-14-9-5-4-6-10-14/h4-12H,1-3H3
InChIKeyKZJHNCGBYMREJI-UHFFFAOYSA-N
MW282.41 g/mol
LogP5.88
Rot. Bonds2

About 7-tert-butyl-2-phenylsulfanyl-1-benzofuran

7-tert-butyl-2-phenylsulfanyl-1-benzofuran (PubChem CID 102503536) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 7-tert-butyl-2-phenylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name7-tert-butyl-2-phenylsulfanyl-1-benzofuran
PubChem CID102503536
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name7-tert-butyl-2-phenylsulfanyl-1-benzofuran
SMILESCC(C)(C)c1cccc2cc(Sc3ccccc3)oc12
InChIInChI=1S/C18H18OS/c1-18(2,3)15-11-7-8-13-12-16(19-17(13)15)20-14-9-5-4-6-10-14/h4-12H,1-3H3
InChIKeyKZJHNCGBYMREJI-UHFFFAOYSA-N
XLogP5.88
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-phenylsulfanyl-1-benzofuran?
The IUPAC name of 7-tert-butyl-2-phenylsulfanyl-1-benzofuran (CID 102503536) is 7-tert-butyl-2-phenylsulfanyl-1-benzofuran.
What is the SMILES notation for 7-tert-butyl-2-phenylsulfanyl-1-benzofuran?
The canonical SMILES for 7-tert-butyl-2-phenylsulfanyl-1-benzofuran is CC(C)(C)c1cccc2cc(Sc3ccccc3)oc12.
What is the InChIKey of 7-tert-butyl-2-phenylsulfanyl-1-benzofuran?
The InChIKey is KZJHNCGBYMREJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-18(2,3)15-11-7-8-13-12-16(19-17(13)15)20-14-9-5-4-6-10-14/h4-12H,1-3H3.
What are the key properties of 7-tert-butyl-2-phenylsulfanyl-1-benzofuran?
7-tert-butyl-2-phenylsulfanyl-1-benzofuran has a molecular weight of 282.41 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-phenylsulfanyl-1-benzofuran is sourced from PubChem (CID 102503536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).