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

C17H15FOS — CID 123372229

IUPAC3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran
SMILESCc1cc(C)c2c(Sc3cccc(F)c3)c(C)oc2c1
InChIInChI=1S/C17H15FOS/c1-10-7-11(2)16-15(8-10)19-12(3)17(16)20-14-6-4-5-13(18)9-14/h4-9H,1-3H3
InChIKeyKMPAVSSFTRMFAR-UHFFFAOYSA-N
MW286.37 g/mol
LogP5.65
Rot. Bonds2

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

3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran (PubChem CID 123372229) has the molecular formula C17H15FOS and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran
PubChem CID123372229
Molecular FormulaC17H15FOS
Molecular Weight286.37 g/mol
Exact Mass286.08
IUPAC Name3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran
SMILESCc1cc(C)c2c(Sc3cccc(F)c3)c(C)oc2c1
InChIInChI=1S/C17H15FOS/c1-10-7-11(2)16-15(8-10)19-12(3)17(16)20-14-6-4-5-13(18)9-14/h4-9H,1-3H3
InChIKeyKMPAVSSFTRMFAR-UHFFFAOYSA-N
XLogP5.65
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.37
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran?
The IUPAC name of 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran (CID 123372229) is 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran.
What is the SMILES notation for 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran?
The canonical SMILES for 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran is Cc1cc(C)c2c(Sc3cccc(F)c3)c(C)oc2c1.
What is the InChIKey of 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran?
The InChIKey is KMPAVSSFTRMFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FOS/c1-10-7-11(2)16-15(8-10)19-12(3)17(16)20-14-6-4-5-13(18)9-14/h4-9H,1-3H3.
What are the key properties of 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran?
3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran has a molecular weight of 286.37 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran is sourced from PubChem (CID 123372229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).