2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile

C20H20FNO2S — CID 18996220

IUPAC2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile
SMILESCOC1(c2cc(F)cc(Sc3ccc(CC#N)cc3)c2)CCOCC1
InChIInChI=1S/C20H20FNO2S/c1-23-20(7-10-24-11-8-20)16-12-17(21)14-19(13-16)25-18-4-2-15(3-5-18)6-9-22/h2-5,12-14H,6-8,10-11H2,1H3
InChIKeyYQOXFZJAHGCCHY-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.70
Rot. Bonds5

About 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile

2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile (PubChem CID 18996220) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile
PubChem CID18996220
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Name2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile
SMILESCOC1(c2cc(F)cc(Sc3ccc(CC#N)cc3)c2)CCOCC1
InChIInChI=1S/C20H20FNO2S/c1-23-20(7-10-24-11-8-20)16-12-17(21)14-19(13-16)25-18-4-2-15(3-5-18)6-9-22/h2-5,12-14H,6-8,10-11H2,1H3
InChIKeyYQOXFZJAHGCCHY-UHFFFAOYSA-N
XLogP4.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile (CID 18996220) is 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile is COC1(c2cc(F)cc(Sc3ccc(CC#N)cc3)c2)CCOCC1.
What is the InChIKey of 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile?
The InChIKey is YQOXFZJAHGCCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S/c1-23-20(7-10-24-11-8-20)16-12-17(21)14-19(13-16)25-18-4-2-15(3-5-18)6-9-22/h2-5,12-14H,6-8,10-11H2,1H3.
What are the key properties of 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile?
2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile has a molecular weight of 357.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile is sourced from PubChem (CID 18996220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).