potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane

C15H16Cl2KNOS — CID 143396087

IUPACpotassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane
SMILESCC.[H]/N=C(\C)c1csc(C2=CC=C(Cl)C(Cl)C=C2)c1[O-].[K+]
InChIInChI=1S/C13H11Cl2NOS.C2H6.K/c1-7(16)9-6-18-13(12(9)17)8-2-4-10(14)11(15)5-3-8;1-2;/h2-6,10,16-17H,1H3;1-2H3;/q;;+1/p-1/b16-7+;;
InChIKeyIBTIGHLWLHWYBR-WHYKZYOGSA-M
MW368.37 g/mol
LogP1.92
Rot. Bonds2

About potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane

potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane (PubChem CID 143396087) has the molecular formula C15H16Cl2KNOS and a molecular weight of 368.37 g/mol. Its IUPAC name is potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane.

Molecular Properties

Compound Namepotassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane
PubChem CID143396087
Molecular FormulaC15H16Cl2KNOS
Molecular Weight368.37 g/mol
Exact Mass367.00
IUPAC Namepotassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane
SMILESCC.[H]/N=C(\C)c1csc(C2=CC=C(Cl)C(Cl)C=C2)c1[O-].[K+]
InChIInChI=1S/C13H11Cl2NOS.C2H6.K/c1-7(16)9-6-18-13(12(9)17)8-2-4-10(14)11(15)5-3-8;1-2;/h2-6,10,16-17H,1H3;1-2H3;/q;;+1/p-1/b16-7+;;
InChIKeyIBTIGHLWLHWYBR-WHYKZYOGSA-M
XLogP1.92
TPSA46.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol
CID 143396088
4,5-dichloro-2-ethanimidoyl-N-methylaniline;ethane
CID 144540373
(2,6-dichlorocyclohexa-2,4-dien-1-yl)-trimethylsilylmethanimine
CID 91591121
4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol
CID 163454470
1-[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]ethanimine
CID 10778059
2-chloro-5-ethanimidoylpyridin-4-amine
CID 144767803
2-ethanimidoylbenzonitrile
CID 166811885
butane;2-chloro-5-ethanimidoylpyridin-4-amine;ethane
CID 144767802
3,4-di(ethanimidoyl)benzonitrile
CID 147563554
1-(2-diphenylphosphanylphenyl)ethanimine
CID 139968166
4-bromo-2-chloro-6-ethanimidoyl-N-methylaniline
CID 143308609
1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine
CID 138486907

Frequently Asked Questions

What is the IUPAC name of potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane?
The IUPAC name of potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane (CID 143396087) is potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane.
What is the SMILES notation for potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane?
The canonical SMILES for potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane is CC.[H]/N=C(\C)c1csc(C2=CC=C(Cl)C(Cl)C=C2)c1[O-].[K+].
What is the InChIKey of potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane?
The InChIKey is IBTIGHLWLHWYBR-WHYKZYOGSA-M. The full InChI is InChI=1S/C13H11Cl2NOS.C2H6.K/c1-7(16)9-6-18-13(12(9)17)8-2-4-10(14)11(15)5-3-8;1-2;/h2-6,10,16-17H,1H3;1-2H3;/q;;+1/p-1/b16-7+;;.
What are the key properties of potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane?
potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane has a molecular weight of 368.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-olate;ethane is sourced from PubChem (CID 143396087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).