(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile

C12H6N2S2 — CID 123586284

IUPAC(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cccs2)s1
InChIInChI=1S/C12H6N2S2/c1-14-9(8-13)7-10-4-5-12(16-10)11-3-2-6-15-11/h2-7H/b9-7-
InChIKeyYWVZJOCHLMAMRW-CLFYSBASSA-N
MW242.33 g/mol
LogP4.26
Rot. Bonds2

About (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile

(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile (PubChem CID 123586284) has the molecular formula C12H6N2S2 and a molecular weight of 242.33 g/mol. Its IUPAC name is (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
PubChem CID123586284
Molecular FormulaC12H6N2S2
Molecular Weight242.33 g/mol
Exact Mass242.00
IUPAC Name(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cccs2)s1
InChIInChI=1S/C12H6N2S2/c1-14-9(8-13)7-10-4-5-12(16-10)11-3-2-6-15-11/h2-7H/b9-7-
InChIKeyYWVZJOCHLMAMRW-CLFYSBASSA-N
XLogP4.26
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 153318029
(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4,8-diethoxythieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 123193407
(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 140697466
(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 166042343
2-(1H-indol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 76537066
CID 164759526
CID 164759526
2-prop-1-enyl-5-thiophen-2-ylthiophene
CID 54395841
2-[(Z)-prop-1-enyl]-5-thiophen-2-ylthiophene
CID 67628912
5-thiophen-2-ylthiophene-2-carbonitrile
CID 2739839
CID 164759097
CID 164759097
(Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051820
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile (CID 123586284) is (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cccs2)s1.
What is the InChIKey of (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is YWVZJOCHLMAMRW-CLFYSBASSA-N. The full InChI is InChI=1S/C12H6N2S2/c1-14-9(8-13)7-10-4-5-12(16-10)11-3-2-6-15-11/h2-7H/b9-7-.
What are the key properties of (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 242.33 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 123586284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).