(E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile

C18H22N2S2 — CID 67055326

IUPAC(E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile
SMILESCC1=C(C)SC(C)(/C(C#N)=C(\C#N)C2(C)CC(C)=C(C)S2)C1
InChIInChI=1S/C18H22N2S2/c1-11-7-17(5,21-13(11)3)15(9-19)16(10-20)18(6)8-12(2)14(4)22-18/h7-8H2,1-6H3/b16-15+
InChIKeyPBEVATXJHJOJIB-FOCLMDBBSA-N
MW330.52 g/mol
LogP5.71
Rot. Bonds2

About (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile

(E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile (PubChem CID 67055326) has the molecular formula C18H22N2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile
PubChem CID67055326
Molecular FormulaC18H22N2S2
Molecular Weight330.52 g/mol
Exact Mass330.12
IUPAC Name(E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile
SMILESCC1=C(C)SC(C)(/C(C#N)=C(\C#N)C2(C)CC(C)=C(C)S2)C1
InChIInChI=1S/C18H22N2S2/c1-11-7-17(5,21-13(11)3)15(9-19)16(10-20)18(6)8-12(2)14(4)22-18/h7-8H2,1-6H3/b16-15+
InChIKeyPBEVATXJHJOJIB-FOCLMDBBSA-N
XLogP5.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
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 (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile (CID 67055326) is (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile is CC1=C(C)SC(C)(/C(C#N)=C(\C#N)C2(C)CC(C)=C(C)S2)C1.
What is the InChIKey of (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile?
The InChIKey is PBEVATXJHJOJIB-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H22N2S2/c1-11-7-17(5,21-13(11)3)15(9-19)16(10-20)18(6)8-12(2)14(4)22-18/h7-8H2,1-6H3/b16-15+.
What are the key properties of (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile?
(E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile has a molecular weight of 330.52 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile is sourced from PubChem (CID 67055326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).