potassium (2,4,5-trichlorophenoxy)methanedithioic acid

C7H3Cl3KOS2+ — CID 54609155

IUPACpotassium (2,4,5-trichlorophenoxy)methanedithioic acid
SMILESS=C(S)Oc1cc(Cl)c(Cl)cc1Cl.[K+]
InChIInChI=1S/C7H3Cl3OS2.K/c8-3-1-5(10)6(2-4(3)9)11-7(12)13;/h1-2H,(H,12,13);/q;+1
InChIKeyYDBVHDMEXWELSY-UHFFFAOYSA-N
MW312.69 g/mol
LogP1.24
Rot. Bonds1

About potassium (2,4,5-trichlorophenoxy)methanedithioic acid

potassium (2,4,5-trichlorophenoxy)methanedithioic acid (PubChem CID 54609155) has the molecular formula C7H3Cl3KOS2+ and a molecular weight of 312.69 g/mol. Its IUPAC name is potassium (2,4,5-trichlorophenoxy)methanedithioic acid.

Molecular Properties

Compound Namepotassium (2,4,5-trichlorophenoxy)methanedithioic acid
PubChem CID54609155
Molecular FormulaC7H3Cl3KOS2+
Molecular Weight312.69 g/mol
Exact Mass310.83
IUPAC Namepotassium (2,4,5-trichlorophenoxy)methanedithioic acid
SMILESS=C(S)Oc1cc(Cl)c(Cl)cc1Cl.[K+]
InChIInChI=1S/C7H3Cl3OS2.K/c8-3-1-5(10)6(2-4(3)9)11-7(12)13;/h1-2H,(H,12,13);/q;+1
InChIKeyYDBVHDMEXWELSY-UHFFFAOYSA-N
XLogP1.24
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-Tetrachloroanisole
CID 40774
2,3,4,6-Tetrachloroanisole
CID 13647
2,4,5-Trichloroanisole
CID 22503
1,2,3,4,5-Pentachloro-6-(2,3,4,5-tetrachlorophenoxy)benzene
CID 45460
2,3,4,5-Tetrachloroanisole
CID 13649
2,3,6-Trichloroanisole
CID 39656
2,3,4-Trichloroanisole
CID 41017
2,4,6-Trichlorophenyl chlorothionoformate
CID 10891109
2,4,5-Trichlorophenolate
CID 21868027
Pcde 153
CID 51439
2,2',3,3',4,4',5-Heptachlorodiphenyl ether
CID 92385
2,2',3,3',4,4',5,5'-Octachlorodiphenyl ether
CID 6453470

Frequently Asked Questions

What is the IUPAC name of potassium (2,4,5-trichlorophenoxy)methanedithioic acid?
The IUPAC name of potassium (2,4,5-trichlorophenoxy)methanedithioic acid (CID 54609155) is potassium (2,4,5-trichlorophenoxy)methanedithioic acid.
What is the SMILES notation for potassium (2,4,5-trichlorophenoxy)methanedithioic acid?
The canonical SMILES for potassium (2,4,5-trichlorophenoxy)methanedithioic acid is S=C(S)Oc1cc(Cl)c(Cl)cc1Cl.[K+].
What is the InChIKey of potassium (2,4,5-trichlorophenoxy)methanedithioic acid?
The InChIKey is YDBVHDMEXWELSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3OS2.K/c8-3-1-5(10)6(2-4(3)9)11-7(12)13;/h1-2H,(H,12,13);/q;+1.
What are the key properties of potassium (2,4,5-trichlorophenoxy)methanedithioic acid?
potassium (2,4,5-trichlorophenoxy)methanedithioic acid has a molecular weight of 312.69 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2,4,5-trichlorophenoxy)methanedithioic acid is sourced from PubChem (CID 54609155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).