4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol

C17H19FO3S — CID 10543835

IUPAC4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol
SMILESCOc1ccc(CSc2cc(F)c(OC(C)C)cc2O)cc1
InChIInChI=1S/C17H19FO3S/c1-11(2)21-16-9-15(19)17(8-14(16)18)22-10-12-4-6-13(20-3)7-5-12/h4-9,11,19H,10H2,1-3H3
InChIKeyQPOMTDYNEJHPFS-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.62
Rot. Bonds6

About 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol

4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol (PubChem CID 10543835) has the molecular formula C17H19FO3S and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol
PubChem CID10543835
Molecular FormulaC17H19FO3S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol
SMILESCOc1ccc(CSc2cc(F)c(OC(C)C)cc2O)cc1
InChIInChI=1S/C17H19FO3S/c1-11(2)21-16-9-15(19)17(8-14(16)18)22-10-12-4-6-13(20-3)7-5-12/h4-9,11,19H,10H2,1-3H3
InChIKeyQPOMTDYNEJHPFS-UHFFFAOYSA-N
XLogP4.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol?
The IUPAC name of 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol (CID 10543835) is 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol.
What is the SMILES notation for 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol?
The canonical SMILES for 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol is COc1ccc(CSc2cc(F)c(OC(C)C)cc2O)cc1.
What is the InChIKey of 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol?
The InChIKey is QPOMTDYNEJHPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO3S/c1-11(2)21-16-9-15(19)17(8-14(16)18)22-10-12-4-6-13(20-3)7-5-12/h4-9,11,19H,10H2,1-3H3.
What are the key properties of 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol?
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol has a molecular weight of 322.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yloxyphenol is sourced from PubChem (CID 10543835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).