2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile

C10H3BrN2S2 — CID 88875944

IUPAC2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2sc(Br)cc2s1
InChIInChI=1S/C10H3BrN2S2/c11-10-3-9-8(15-10)2-7(14-9)1-6(4-12)5-13/h1-3H
InChIKeyVFPFBOKLFAHPIE-UHFFFAOYSA-N
MW295.19 g/mol
LogP4.16
Rot. Bonds1

About 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile

2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile (PubChem CID 88875944) has the molecular formula C10H3BrN2S2 and a molecular weight of 295.19 g/mol. Its IUPAC name is 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile
PubChem CID88875944
Molecular FormulaC10H3BrN2S2
Molecular Weight295.19 g/mol
Exact Mass293.89
IUPAC Name2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2sc(Br)cc2s1
InChIInChI=1S/C10H3BrN2S2/c11-10-3-9-8(15-10)2-7(14-9)1-6(4-12)5-13/h1-3H
InChIKeyVFPFBOKLFAHPIE-UHFFFAOYSA-N
XLogP4.16
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 54.16
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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Related Compounds

2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile
CID 123889277
2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 171922430
2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile
CID 1479766
2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile
CID 102375483
2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 123238961
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 167236664
2-[(5-butyl-4-nitrothiophen-2-yl)methylidene]propanedinitrile
CID 4061689
2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile
CID 131048965
CID 164765026
CID 164765026
2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
CID 132594893
2-[[10-(2,2-dicyanoethenyl)-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]propanedinitrile
CID 167094852

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile (CID 88875944) is 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cc2sc(Br)cc2s1.
What is the InChIKey of 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is VFPFBOKLFAHPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrN2S2/c11-10-3-9-8(15-10)2-7(14-9)1-6(4-12)5-13/h1-3H.
What are the key properties of 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile?
2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile has a molecular weight of 295.19 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 88875944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).