3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran

C18H17FOS — CID 90931375

IUPAC3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran
SMILESCc1cc(C)c2c(Sc3ccc(F)cc3)c(C)oc2c1C
InChIInChI=1S/C18H17FOS/c1-10-9-11(2)16-17(12(10)3)20-13(4)18(16)21-15-7-5-14(19)6-8-15/h5-9H,1-4H3
InChIKeyJTHKAXWDPCZQNU-UHFFFAOYSA-N
MW300.40 g/mol
LogP5.96
Rot. Bonds2

About 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran

3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran (PubChem CID 90931375) has the molecular formula C18H17FOS and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran
PubChem CID90931375
Molecular FormulaC18H17FOS
Molecular Weight300.40 g/mol
Exact Mass300.10
IUPAC Name3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran
SMILESCc1cc(C)c2c(Sc3ccc(F)cc3)c(C)oc2c1C
InChIInChI=1S/C18H17FOS/c1-10-9-11(2)16-17(12(10)3)20-13(4)18(16)21-15-7-5-14(19)6-8-15/h5-9H,1-4H3
InChIKeyJTHKAXWDPCZQNU-UHFFFAOYSA-N
XLogP5.96
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.40
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran (CID 90931375) is 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran is Cc1cc(C)c2c(Sc3ccc(F)cc3)c(C)oc2c1C.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran?
The InChIKey is JTHKAXWDPCZQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FOS/c1-10-9-11(2)16-17(12(10)3)20-13(4)18(16)21-15-7-5-14(19)6-8-15/h5-9H,1-4H3.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran?
3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran has a molecular weight of 300.40 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-2,4,6,7-tetramethyl-1-benzofuran is sourced from PubChem (CID 90931375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).