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

C17H17NO3S2 — CID 15516470

IUPAC(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccsc2)ccc1O
InChIInChI=1S/C17H17NO3S2/c1-17(2,3)15-9-12(4-5-16(15)19)8-14(10-18)23(20,21)13-6-7-22-11-13/h4-9,11,19H,1-3H3/b14-8+
InChIKeyQZDOALAOCNTCNJ-RIYZIHGNSA-N
MW347.46 g/mol
LogP4.09
Rot. Bonds3

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

(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile (PubChem CID 15516470) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile
PubChem CID15516470
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccsc2)ccc1O
InChIInChI=1S/C17H17NO3S2/c1-17(2,3)15-9-12(4-5-16(15)19)8-14(10-18)23(20,21)13-6-7-22-11-13/h4-9,11,19H,1-3H3/b14-8+
InChIKeyQZDOALAOCNTCNJ-RIYZIHGNSA-N
XLogP4.09
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.09
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-thiophen-3-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile (CID 15516470) is (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccsc2)ccc1O.
What is the InChIKey of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile?
The InChIKey is QZDOALAOCNTCNJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-17(2,3)15-9-12(4-5-16(15)19)8-14(10-18)23(20,21)13-6-7-22-11-13/h4-9,11,19H,1-3H3/b14-8+.
What are the key properties of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile?
(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile has a molecular weight of 347.46 g/mol, XLogP of 4.09, 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-thiophen-3-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 15516470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).