(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile

C16H13NO2S — CID 6478651

IUPAC(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)Sc2ccccc2O)cc1
InChIInChI=1S/C16H13NO2S/c1-19-13-8-6-12(7-9-13)10-14(11-17)20-16-5-3-2-4-15(16)18/h2-10,18H,1H3/b14-10+
InChIKeyVSDQWHNELZQLCJ-GXDHUFHOSA-N
MW283.35 g/mol
LogP4.06
Rot. Bonds4

About (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile

(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 6478651) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID6478651
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)Sc2ccccc2O)cc1
InChIInChI=1S/C16H13NO2S/c1-19-13-8-6-12(7-9-13)10-14(11-17)20-16-5-3-2-4-15(16)18/h2-10,18H,1H3/b14-10+
InChIKeyVSDQWHNELZQLCJ-GXDHUFHOSA-N
XLogP4.06
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620
(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
CID 6478045
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 11816521
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931
2-(4-methoxyanilino)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 23735166
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile (CID 6478651) is (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)Sc2ccccc2O)cc1.
What is the InChIKey of (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is VSDQWHNELZQLCJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-13-8-6-12(7-9-13)10-14(11-17)20-16-5-3-2-4-15(16)18/h2-10,18H,1H3/b14-10+.
What are the key properties of (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 283.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6478651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).