potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate

C11H10KN3S — CID 101238747

IUPACpotassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate
SMILESCc1[nH]c(C)c(C([S-])=C(C#N)C#N)c1C.[K+]
InChIInChI=1S/C11H11N3S.K/c1-6-7(2)14-8(3)10(6)11(15)9(4-12)5-13;/h14-15H,1-3H3;/q;+1/p-1
InChIKeyZYLRSURHAZGLEF-UHFFFAOYSA-M
MW255.39 g/mol
LogP-0.75
Rot. Bonds1

About potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate

potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate (PubChem CID 101238747) has the molecular formula C11H10KN3S and a molecular weight of 255.39 g/mol. Its IUPAC name is potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate.

Molecular Properties

Compound Namepotassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate
PubChem CID101238747
Molecular FormulaC11H10KN3S
Molecular Weight255.39 g/mol
Exact Mass255.02
IUPAC Namepotassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate
SMILESCc1[nH]c(C)c(C([S-])=C(C#N)C#N)c1C.[K+]
InChIInChI=1S/C11H11N3S.K/c1-6-7(2)14-8(3)10(6)11(15)9(4-12)5-13;/h14-15H,1-3H3;/q;+1/p-1
InChIKeyZYLRSURHAZGLEF-UHFFFAOYSA-M
XLogP-0.75
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate?
The IUPAC name of potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate (CID 101238747) is potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate.
What is the SMILES notation for potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate?
The canonical SMILES for potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate is Cc1[nH]c(C)c(C([S-])=C(C#N)C#N)c1C.[K+].
What is the InChIKey of potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate?
The InChIKey is ZYLRSURHAZGLEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N3S.K/c1-6-7(2)14-8(3)10(6)11(15)9(4-12)5-13;/h14-15H,1-3H3;/q;+1/p-1.
What are the key properties of potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate?
potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate has a molecular weight of 255.39 g/mol, XLogP of -0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,2-dicyano-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethenethiolate is sourced from PubChem (CID 101238747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).