1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene

C17H19FOS — CID 163226518

IUPAC1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene
SMILESCSc1cccc(Cc2cc(F)cc(OC(C)C)c2)c1
InChIInChI=1S/C17H19FOS/c1-12(2)19-16-9-14(8-15(18)11-16)7-13-5-4-6-17(10-13)20-3/h4-6,8-12H,7H2,1-3H3
InChIKeyOCLLYBPZSUYXHN-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.93
Rot. Bonds5

About 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene

1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene (PubChem CID 163226518) has the molecular formula C17H19FOS and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene
PubChem CID163226518
Molecular FormulaC17H19FOS
Molecular Weight290.40 g/mol
Exact Mass290.11
IUPAC Name1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene
SMILESCSc1cccc(Cc2cc(F)cc(OC(C)C)c2)c1
InChIInChI=1S/C17H19FOS/c1-12(2)19-16-9-14(8-15(18)11-16)7-13-5-4-6-17(10-13)20-3/h4-6,8-12H,7H2,1-3H3
InChIKeyOCLLYBPZSUYXHN-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene?
The IUPAC name of 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene (CID 163226518) is 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene.
What is the SMILES notation for 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene?
The canonical SMILES for 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene is CSc1cccc(Cc2cc(F)cc(OC(C)C)c2)c1.
What is the InChIKey of 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene?
The InChIKey is OCLLYBPZSUYXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FOS/c1-12(2)19-16-9-14(8-15(18)11-16)7-13-5-4-6-17(10-13)20-3/h4-6,8-12H,7H2,1-3H3.
What are the key properties of 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene?
1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene has a molecular weight of 290.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene is sourced from PubChem (CID 163226518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).