(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

C18H18N2O3S — CID 22000594

IUPAC(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccn2)ccc1O
InChIInChI=1S/C18H18N2O3S/c1-18(2,3)15-11-13(7-8-16(15)21)10-14(12-19)24(22,23)17-6-4-5-9-20-17/h4-11,21H,1-3H3/b14-10+
InChIKeyYXXIUSHFNRLRHW-GXDHUFHOSA-N
MW342.42 g/mol
LogP3.42
Rot. Bonds3

About (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 22000594) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID22000594
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccn2)ccc1O
InChIInChI=1S/C18H18N2O3S/c1-18(2,3)15-11-13(7-8-16(15)21)10-14(12-19)24(22,23)17-6-4-5-9-20-17/h4-11,21H,1-3H3/b14-10+
InChIKeyYXXIUSHFNRLRHW-GXDHUFHOSA-N
XLogP3.42
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 22000594) is (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccn2)ccc1O.
What is the InChIKey of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is YXXIUSHFNRLRHW-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-18(2,3)15-11-13(7-8-16(15)21)10-14(12-19)24(22,23)17-6-4-5-9-20-17/h4-11,21H,1-3H3/b14-10+.
What are the key properties of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 342.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 22000594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).