lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide

C31H28F6ILiN6O10S3 — CID 162055590

IUPAClithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide
SMILESCCOC(=O)C(F)(F)I.CCOC(=O)C(F)(F)Sc1[nH]c(=O)cc(C)c1C#N.Cc1cc(=O)[nH]c(S)c1C#N.Cc1cc(=O)[nH]c(SC(F)(F)C(=O)O)c1C#N.[Li+].[OH-]
InChIInChI=1S/C11H10F2N2O3S.C9H6F2N2O3S.C7H6N2OS.C4H5F2IO2.Li.H2O/c1-3-18-10(17)11(12,13)19-9-7(5-14)6(2)4-8(16)15-9;1-4-2-6(14)13-7(5(4)3-12)17-9(10,11)8(15)16;1-4-2-6(10)9-7(11)5(4)3-8;1-2-9-3(8)4(5,6)7;;/h4H,3H2,1-2H3,(H,15,16);2H,1H3,(H,13,14)(H,15,16);2H,1H3,(H2,9,10,11);2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyYZDBJHZWIFBHAF-UHFFFAOYSA-M
MW988.63 g/mol
LogP2.38
Rot. Bonds9

About lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide

lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide (PubChem CID 162055590) has the molecular formula C31H28F6ILiN6O10S3 and a molecular weight of 988.63 g/mol. Its IUPAC name is lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide.

Molecular Properties

Compound Namelithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide
PubChem CID162055590
Molecular FormulaC31H28F6ILiN6O10S3
Molecular Weight988.63 g/mol
Exact Mass988.01
IUPAC Namelithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide
SMILESCCOC(=O)C(F)(F)I.CCOC(=O)C(F)(F)Sc1[nH]c(=O)cc(C)c1C#N.Cc1cc(=O)[nH]c(S)c1C#N.Cc1cc(=O)[nH]c(SC(F)(F)C(=O)O)c1C#N.[Li+].[OH-]
InChIInChI=1S/C11H10F2N2O3S.C9H6F2N2O3S.C7H6N2OS.C4H5F2IO2.Li.H2O/c1-3-18-10(17)11(12,13)19-9-7(5-14)6(2)4-8(16)15-9;1-4-2-6(14)13-7(5(4)3-12)17-9(10,11)8(15)16;1-4-2-6(10)9-7(11)5(4)3-8;1-2-9-3(8)4(5,6)7;;/h4H,3H2,1-2H3,(H,15,16);2H,1H3,(H,13,14)(H,15,16);2H,1H3,(H2,9,10,11);2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyYZDBJHZWIFBHAF-UHFFFAOYSA-M
XLogP2.38
TPSA289.85 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.63
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 82507869
4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
CID 2726104
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
ethyl 2-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670
4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;morpholine
CID 11847247
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
CID 158563189
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane
CID 159731961
ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 148546107
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 159463245
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280

Frequently Asked Questions

What is the IUPAC name of lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide?
The IUPAC name of lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide (CID 162055590) is lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide.
What is the SMILES notation for lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide?
The canonical SMILES for lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide is CCOC(=O)C(F)(F)I.CCOC(=O)C(F)(F)Sc1[nH]c(=O)cc(C)c1C#N.Cc1cc(=O)[nH]c(S)c1C#N.Cc1cc(=O)[nH]c(SC(F)(F)C(=O)O)c1C#N.[Li+].[OH-].
What is the InChIKey of lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide?
The InChIKey is YZDBJHZWIFBHAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F2N2O3S.C9H6F2N2O3S.C7H6N2OS.C4H5F2IO2.Li.H2O/c1-3-18-10(17)11(12,13)19-9-7(5-14)6(2)4-8(16)15-9;1-4-2-6(14)13-7(5(4)3-12)17-9(10,11)8(15)16;1-4-2-6(10)9-7(11)5(4)3-8;1-2-9-3(8)4(5,6)7;;/h4H,3H2,1-2H3,(H,15,16);2H,1H3,(H,13,14)(H,15,16);2H,1H3,(H2,9,10,11);2H2,1H3;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide?
lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide has a molecular weight of 988.63 g/mol, XLogP of 2.38, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide is sourced from PubChem (CID 162055590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).