6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene

C22H25FOS — CID 73062763

IUPAC6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene
SMILESCC1(CF)C=Cc2cc(SCc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C22H25FOS/c1-21(2,3)18-7-5-16(6-8-18)14-25-19-9-10-20-17(13-19)11-12-22(4,15-23)24-20/h5-13H,14-15H2,1-4H3
InChIKeyLAPZMITXBICFDL-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.41
Rot. Bonds4

About 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene

6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene (PubChem CID 73062763) has the molecular formula C22H25FOS and a molecular weight of 356.51 g/mol. Its IUPAC name is 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene.

Molecular Properties

Compound Name6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene
PubChem CID73062763
Molecular FormulaC22H25FOS
Molecular Weight356.51 g/mol
Exact Mass356.16
IUPAC Name6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene
SMILESCC1(CF)C=Cc2cc(SCc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C22H25FOS/c1-21(2,3)18-7-5-16(6-8-18)14-25-19-9-10-20-17(13-19)11-12-22(4,15-23)24-20/h5-13H,14-15H2,1-4H3
InChIKeyLAPZMITXBICFDL-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene?
The IUPAC name of 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene (CID 73062763) is 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene.
What is the SMILES notation for 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene?
The canonical SMILES for 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene is CC1(CF)C=Cc2cc(SCc3ccc(C(C)(C)C)cc3)ccc2O1.
What is the InChIKey of 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene?
The InChIKey is LAPZMITXBICFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FOS/c1-21(2,3)18-7-5-16(6-8-18)14-25-19-9-10-20-17(13-19)11-12-22(4,15-23)24-20/h5-13H,14-15H2,1-4H3.
What are the key properties of 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene?
6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene has a molecular weight of 356.51 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene is sourced from PubChem (CID 73062763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).