2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran

C17H16OS — CID 91114748

IUPAC2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran
SMILESCc1cc(C)c2oc(C)c(Sc3ccccc3)c2c1
InChIInChI=1S/C17H16OS/c1-11-9-12(2)16-15(10-11)17(13(3)18-16)19-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyFDWJLMSHQLARKD-UHFFFAOYSA-N
MW268.38 g/mol
LogP5.51
Rot. Bonds2

About 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran

2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran (PubChem CID 91114748) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran
PubChem CID91114748
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran
SMILESCc1cc(C)c2oc(C)c(Sc3ccccc3)c2c1
InChIInChI=1S/C17H16OS/c1-11-9-12(2)16-15(10-11)17(13(3)18-16)19-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyFDWJLMSHQLARKD-UHFFFAOYSA-N
XLogP5.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran?
The IUPAC name of 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran (CID 91114748) is 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran.
What is the SMILES notation for 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran?
The canonical SMILES for 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran is Cc1cc(C)c2oc(C)c(Sc3ccccc3)c2c1.
What is the InChIKey of 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran?
The InChIKey is FDWJLMSHQLARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-11-9-12(2)16-15(10-11)17(13(3)18-16)19-14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran?
2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran has a molecular weight of 268.38 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran is sourced from PubChem (CID 91114748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).