(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile

C17H15NO2S — CID 141489908

IUPAC(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile
SMILESCOc1ccc(S/C(=C/C#N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H15NO2S/c1-19-14-5-3-13(4-6-14)17(11-12-18)21-16-9-7-15(20-2)8-10-16/h3-11H,1-2H3/b17-11+
InChIKeyPIYMZRPPTGJKOI-GZTJUZNOSA-N
MW297.38 g/mol
LogP4.36
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile

(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile (PubChem CID 141489908) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile
PubChem CID141489908
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile
SMILESCOc1ccc(S/C(=C/C#N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H15NO2S/c1-19-14-5-3-13(4-6-14)17(11-12-18)21-16-9-7-15(20-2)8-10-16/h3-11H,1-2H3/b17-11+
InChIKeyPIYMZRPPTGJKOI-GZTJUZNOSA-N
XLogP4.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
CID 154718356
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 69166539
3-(6-methoxynaphthalen-2-yl)but-2-enenitrile
CID 76913798
(E)-3-aminosulfanyl-3-(4-methylphenyl)prop-2-enenitrile
CID 167292672
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620
(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
CID 101045592
(Z)-3-(4-methoxyphenyl)selanyl-3-phenylprop-2-enenitrile
CID 10519304

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile (CID 141489908) is (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile is COc1ccc(S/C(=C/C#N)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile?
The InChIKey is PIYMZRPPTGJKOI-GZTJUZNOSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-19-14-5-3-13(4-6-14)17(11-12-18)21-16-9-7-15(20-2)8-10-16/h3-11H,1-2H3/b17-11+.
What are the key properties of (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile?
(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile has a molecular weight of 297.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile is sourced from PubChem (CID 141489908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).