(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile

C16H14N2S2 — CID 67965891

IUPAC(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile
SMILESCc1cc(/C(C#N)=C(/C#N)c2cc(C)sc2C)c(C)s1
InChIInChI=1S/C16H14N2S2/c1-9-5-13(11(3)19-9)15(7-17)16(8-18)14-6-10(2)20-12(14)4/h5-6H,1-4H3/b16-15-
InChIKeyNDKDDMVBRBHRCR-NXVVXOECSA-N
MW298.44 g/mol
LogP5.00
Rot. Bonds2

About (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile

(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile (PubChem CID 67965891) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile
PubChem CID67965891
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile
SMILESCc1cc(/C(C#N)=C(/C#N)c2cc(C)sc2C)c(C)s1
InChIInChI=1S/C16H14N2S2/c1-9-5-13(11(3)19-9)15(7-17)16(8-18)14-6-10(2)20-12(14)4/h5-6H,1-4H3/b16-15-
InChIKeyNDKDDMVBRBHRCR-NXVVXOECSA-N
XLogP5.00
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.44
LogP ≤ 55.00
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 (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile?
The IUPAC name of (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile (CID 67965891) is (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile.
What is the SMILES notation for (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile?
The canonical SMILES for (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile is Cc1cc(/C(C#N)=C(/C#N)c2cc(C)sc2C)c(C)s1.
What is the InChIKey of (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile?
The InChIKey is NDKDDMVBRBHRCR-NXVVXOECSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-9-5-13(11(3)19-9)15(7-17)16(8-18)14-6-10(2)20-12(14)4/h5-6H,1-4H3/b16-15-.
What are the key properties of (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile?
(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile has a molecular weight of 298.44 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)but-2-enedinitrile is sourced from PubChem (CID 67965891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).