(E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile

C19H19NOS — CID 6215967

IUPAC(E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(\C#N)Sc1ccc(C)c(C)c1
InChIInChI=1S/C19H19NOS/c1-4-21-19-8-6-5-7-16(19)12-18(13-20)22-17-10-9-14(2)15(3)11-17/h5-12H,4H2,1-3H3/b18-12+
InChIKeyWJLGNCRKZPXEQR-LDADJPATSA-N
MW309.43 g/mol
LogP5.36
Rot. Bonds5

About (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile

(E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile (PubChem CID 6215967) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile
PubChem CID6215967
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name(E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(\C#N)Sc1ccc(C)c(C)c1
InChIInChI=1S/C19H19NOS/c1-4-21-19-8-6-5-7-16(19)12-18(13-20)22-17-10-9-14(2)15(3)11-17/h5-12H,4H2,1-3H3/b18-12+
InChIKeyWJLGNCRKZPXEQR-LDADJPATSA-N
XLogP5.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 44564580
CID 44564580
CID 800081
CID 800081
CID 2304323
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CID 44565203
CID 44565203
CID 70682593
CID 70682593
CID 71461237
CID 71461237
CID 725717
CID 725717
CID 1686078
CID 1686078
CID 2142574
CID 2142574
CID 23088262
CID 23088262
CID 58534123
CID 58534123
CID 69961518
CID 69961518

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile (CID 6215967) is (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile is CCOc1ccccc1/C=C(\C#N)Sc1ccc(C)c(C)c1.
What is the InChIKey of (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is WJLGNCRKZPXEQR-LDADJPATSA-N. The full InChI is InChI=1S/C19H19NOS/c1-4-21-19-8-6-5-7-16(19)12-18(13-20)22-17-10-9-14(2)15(3)11-17/h5-12H,4H2,1-3H3/b18-12+.
What are the key properties of (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
(E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 309.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dimethylphenyl)sulfanyl-3-(2-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6215967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).