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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Related Compounds

(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)-4-methylphenyl]sulfanylphenyl]ethylidene]hydroxylamine
CID 44351458
(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine
CID 18654022
(E)-1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]-N-methoxyethanimine
CID 44275863
2-[(E)-1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile
CID 44275965
4-[3-[4-[(4-Fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 9866168
4-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]oxan-4-ol
CID 9888282
N-(cyanomethyl)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethoxy]acetamide
CID 9890366
acetone O-{4-[5-fluoro-3-(4-methoxytetrahydropyran-4-yl)phenylthio)-alpha-methylbenzyl}oxime
CID 9909885
(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethylidene]hydroxylamine
CID 18654023
1-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione
CID 18996072
(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine
CID 18996101
(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethylidene]hydroxylamine
CID 18996133

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).