2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile

C8H5BrN2S — CID 144686573

IUPAC2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESC=C(Br)SC(=C)C=C(C#N)C#N
InChIInChI=1S/C8H5BrN2S/c1-6(12-7(2)9)3-8(4-10)5-11/h3H,1-2H2
InChIKeyLIAPALHMUFXMRG-UHFFFAOYSA-N
MW241.11 g/mol
LogP3.07
Rot. Bonds3

About 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile

2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile (PubChem CID 144686573) has the molecular formula C8H5BrN2S and a molecular weight of 241.11 g/mol. Its IUPAC name is 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile
PubChem CID144686573
Molecular FormulaC8H5BrN2S
Molecular Weight241.11 g/mol
Exact Mass239.94
IUPAC Name2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESC=C(Br)SC(=C)C=C(C#N)C#N
InChIInChI=1S/C8H5BrN2S/c1-6(12-7(2)9)3-8(4-10)5-11/h3H,1-2H2
InChIKeyLIAPALHMUFXMRG-UHFFFAOYSA-N
XLogP3.07
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-N-(1-aminoethenyl)-2-bromoprop-2-enimidoyl cyanide
CID 173022753
2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile
CID 12631472
2-(hydroxymethylidene)propanedinitrile
CID 11105312
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
2-bromoprop-2-enoyl cyanide
CID 45119148
bromoethene;1,1-dibromoethene;prop-2-enenitrile
CID 159954280
3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 71381944
2-[(2E,3Z)-2-ethylidenehexa-3,5-dienylidene]propanedinitrile
CID 145486678
2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile
CID 163800941
N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide
CID 142874050
2-(sulfanylmethylidene)propanedinitrile
CID 19801161
(3Z,7Z)-8,9-dimethyl-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 144813060

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile (CID 144686573) is 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile is C=C(Br)SC(=C)C=C(C#N)C#N.
What is the InChIKey of 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile?
The InChIKey is LIAPALHMUFXMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2S/c1-6(12-7(2)9)3-8(4-10)5-11/h3H,1-2H2.
What are the key properties of 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile?
2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile has a molecular weight of 241.11 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 144686573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).