1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one

C21H23FO3S — CID 18996153

IUPAC1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one
SMILESCOC1(c2cc(F)cc(Sc3ccc(CC(C)=O)cc3)c2)CCOCC1
InChIInChI=1S/C21H23FO3S/c1-15(23)11-16-3-5-19(6-4-16)26-20-13-17(12-18(22)14-20)21(24-2)7-9-25-10-8-21/h3-6,12-14H,7-11H2,1-2H3
InChIKeyFMCZIXCQIOWMRJ-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.76
Rot. Bonds6

About 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one

1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one (PubChem CID 18996153) has the molecular formula C21H23FO3S and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one
PubChem CID18996153
Molecular FormulaC21H23FO3S
Molecular Weight374.48 g/mol
Exact Mass374.14
IUPAC Name1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one
SMILESCOC1(c2cc(F)cc(Sc3ccc(CC(C)=O)cc3)c2)CCOCC1
InChIInChI=1S/C21H23FO3S/c1-15(23)11-16-3-5-19(6-4-16)26-20-13-17(12-18(22)14-20)21(24-2)7-9-25-10-8-21/h3-6,12-14H,7-11H2,1-2H3
InChIKeyFMCZIXCQIOWMRJ-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one?
The IUPAC name of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one (CID 18996153) is 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one?
The canonical SMILES for 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one is COC1(c2cc(F)cc(Sc3ccc(CC(C)=O)cc3)c2)CCOCC1.
What is the InChIKey of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one?
The InChIKey is FMCZIXCQIOWMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO3S/c1-15(23)11-16-3-5-19(6-4-16)26-20-13-17(12-18(22)14-20)21(24-2)7-9-25-10-8-21/h3-6,12-14H,7-11H2,1-2H3.
What are the key properties of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one?
1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one has a molecular weight of 374.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one is sourced from PubChem (CID 18996153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).