S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate

C15H13Cl2FN2O2S — CID 167082555

IUPACS-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
SMILESCc1ccc(CSC(=O)COc2nc(F)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C15H13Cl2FN2O2S/c1-8-2-4-9(5-3-8)7-23-10(21)6-22-15-12(17)13(19)11(16)14(18)20-15/h2-5H,6-7H2,1H3,(H2,19,20)
InChIKeyPFNFFVOGGGMAOZ-UHFFFAOYSA-N
MW375.25 g/mol
LogP4.26
Rot. Bonds5

About S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate

S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate (PubChem CID 167082555) has the molecular formula C15H13Cl2FN2O2S and a molecular weight of 375.25 g/mol. Its IUPAC name is S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate.

Molecular Properties

Compound NameS-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
PubChem CID167082555
Molecular FormulaC15H13Cl2FN2O2S
Molecular Weight375.25 g/mol
Exact Mass374.01
IUPAC NameS-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
SMILESCc1ccc(CSC(=O)COc2nc(F)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C15H13Cl2FN2O2S/c1-8-2-4-9(5-3-8)7-23-10(21)6-22-15-12(17)13(19)11(16)14(18)20-15/h2-5H,6-7H2,1H3,(H2,19,20)
InChIKeyPFNFFVOGGGMAOZ-UHFFFAOYSA-N
XLogP4.26
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate with MolForge

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Related Compounds

S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082673
(3-methylphenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082625
2-methylpropyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082543
propyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082569
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 169440678
(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082577
[2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082553
1-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]octan-2-yl acetate
CID 70519225
1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate
CID 161397349
2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid
CID 137481664
2-chloro-4-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628333
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773126

Frequently Asked Questions

What is the IUPAC name of S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The IUPAC name of S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate (CID 167082555) is S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate.
What is the SMILES notation for S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The canonical SMILES for S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate is Cc1ccc(CSC(=O)COc2nc(F)c(Cl)c(N)c2Cl)cc1.
What is the InChIKey of S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The InChIKey is PFNFFVOGGGMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN2O2S/c1-8-2-4-9(5-3-8)7-23-10(21)6-22-15-12(17)13(19)11(16)14(18)20-15/h2-5H,6-7H2,1H3,(H2,19,20).
What are the key properties of S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate has a molecular weight of 375.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate is sourced from PubChem (CID 167082555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).