(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile

C18H25NO3S — CID 6448193

IUPAC(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(/C#N)S(C)(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25NO3S/c1-17(2,3)14-9-12(8-13(11-19)23(7,21)22)10-15(16(14)20)18(4,5)6/h8-10,20H,1-7H3/b13-8-
InChIKeyOLKUCMZBIVTUBY-JYRVWZFOSA-N
MW335.47 g/mol
LogP3.90
Rot. Bonds2

About (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile

(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 6448193) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile
PubChem CID6448193
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(/C#N)S(C)(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25NO3S/c1-17(2,3)14-9-12(8-13(11-19)23(7,21)22)10-15(16(14)20)18(4,5)6/h8-10,20H,1-7H3/b13-8-
InChIKeyOLKUCMZBIVTUBY-JYRVWZFOSA-N
XLogP3.90
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile (CID 6448193) is (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(/C#N)S(C)(=O)=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is OLKUCMZBIVTUBY-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-17(2,3)14-9-12(8-13(11-19)23(7,21)22)10-15(16(14)20)18(4,5)6/h8-10,20H,1-7H3/b13-8-.
What are the key properties of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile?
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 335.47 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 6448193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).