[2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate

C20H16N2O3S — CID 102475549

IUPAC[2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate
SMILESC=CCc1cccc(S(=O)c2cccc(CC=C)c2OC#N)c1OC#N
InChIInChI=1S/C20H16N2O3S/c1-3-7-15-9-5-11-17(19(15)24-13-21)26(23)18-12-6-10-16(8-4-2)20(18)25-14-22/h3-6,9-12H,1-2,7-8H2
InChIKeyJLMKPSLRWCAOKF-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.03
Rot. Bonds8

About [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate

[2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate (PubChem CID 102475549) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate.

Molecular Properties

Compound Name[2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate
PubChem CID102475549
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name[2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate
SMILESC=CCc1cccc(S(=O)c2cccc(CC=C)c2OC#N)c1OC#N
InChIInChI=1S/C20H16N2O3S/c1-3-7-15-9-5-11-17(19(15)24-13-21)26(23)18-12-6-10-16(8-4-2)20(18)25-14-22/h3-6,9-12H,1-2,7-8H2
InChIKeyJLMKPSLRWCAOKF-UHFFFAOYSA-N
XLogP4.03
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate?
The IUPAC name of [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate (CID 102475549) is [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate.
What is the SMILES notation for [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate?
The canonical SMILES for [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate is C=CCc1cccc(S(=O)c2cccc(CC=C)c2OC#N)c1OC#N.
What is the InChIKey of [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate?
The InChIKey is JLMKPSLRWCAOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-3-7-15-9-5-11-17(19(15)24-13-21)26(23)18-12-6-10-16(8-4-2)20(18)25-14-22/h3-6,9-12H,1-2,7-8H2.
What are the key properties of [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate?
[2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate has a molecular weight of 364.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanato-3-prop-2-enylphenyl)sulfinyl-6-prop-2-enylphenyl] cyanate is sourced from PubChem (CID 102475549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).