4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile

C19H19NO2S — CID 10544057

IUPAC4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
SMILESCOc1cccc(COC/C(=C/SC)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H19NO2S/c1-21-19-5-3-4-16(10-19)12-22-13-18(14-23-2)17-8-6-15(11-20)7-9-17/h3-10,14H,12-13H2,1-2H3/b18-14-
InChIKeyNQMLHVCVFJBFGJ-JXAWBTAJSA-N
MW325.43 g/mol
LogP4.49
Rot. Bonds7

About 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile

4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile (PubChem CID 10544057) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
PubChem CID10544057
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
SMILESCOc1cccc(COC/C(=C/SC)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H19NO2S/c1-21-19-5-3-4-16(10-19)12-22-13-18(14-23-2)17-8-6-15(11-20)7-9-17/h3-10,14H,12-13H2,1-2H3/b18-14-
InChIKeyNQMLHVCVFJBFGJ-JXAWBTAJSA-N
XLogP4.49
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
CID 10852409
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CID 107882155
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CID 173165788
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4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
3-[(3-methoxyphenyl)methoxy]pyridine-4-carbonitrile
CID 113269444
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbonitrile
CID 80510175
1-cyclopropyl-2-[(3-methoxyphenyl)methoxy]ethanone
CID 63907495
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 31575908
4-(3-methoxyphenoxy)benzonitrile
CID 15643687

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
The IUPAC name of 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile (CID 10544057) is 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile is COc1cccc(COC/C(=C/SC)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
The InChIKey is NQMLHVCVFJBFGJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-21-19-5-3-4-16(10-19)12-22-13-18(14-23-2)17-8-6-15(11-20)7-9-17/h3-10,14H,12-13H2,1-2H3/b18-14-.
What are the key properties of 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile has a molecular weight of 325.43 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(3-methoxyphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile is sourced from PubChem (CID 10544057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).