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

C21H23FO3S — CID 18996156

IUPAC1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2cc(F)cc(C3(OC)CCOC3C)c2)cc1
InChIInChI=1S/C21H23FO3S/c1-4-20(23)15-5-7-18(8-6-15)26-19-12-16(11-17(22)13-19)21(24-3)9-10-25-14(21)2/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyAQDLZCMFCCXOPL-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.22
Rot. Bonds6

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

1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one (PubChem CID 18996156) has the molecular formula C21H23FO3S and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one
PubChem CID18996156
Molecular FormulaC21H23FO3S
Molecular Weight374.48 g/mol
Exact Mass374.14
IUPAC Name1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2cc(F)cc(C3(OC)CCOC3C)c2)cc1
InChIInChI=1S/C21H23FO3S/c1-4-20(23)15-5-7-18(8-6-15)26-19-12-16(11-17(22)13-19)21(24-3)9-10-25-14(21)2/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyAQDLZCMFCCXOPL-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.22
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-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one?
The IUPAC name of 1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one (CID 18996156) is 1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one is CCC(=O)c1ccc(Sc2cc(F)cc(C3(OC)CCOC3C)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one?
The InChIKey is AQDLZCMFCCXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO3S/c1-4-20(23)15-5-7-18(8-6-15)26-19-12-16(11-17(22)13-19)21(24-3)9-10-25-14(21)2/h5-8,11-14H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one?
1-[4-[3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one has a molecular weight of 374.48 g/mol, XLogP of 5.22, 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-(3-methoxy-2-methyloxolan-3-yl)phenyl]sulfanylphenyl]propan-1-one is sourced from PubChem (CID 18996156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).