O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate

C15H13Cl3F2N2O2S — CID 54058599

IUPACO-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate
SMILESCCCC(=S)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3F2N2O2S/c1-3-4-11(25)23-10-5-7(8(16)6-9(10)17)13-12(18)14(22(2)21-13)24-15(19)20/h5-6,15H,3-4H2,1-2H3
InChIKeyLYAOCZKQYXSGKI-UHFFFAOYSA-N
MW429.70 g/mol
LogP6.16
Rot. Bonds6

About O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate

O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate (PubChem CID 54058599) has the molecular formula C15H13Cl3F2N2O2S and a molecular weight of 429.70 g/mol. Its IUPAC name is O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate.

Molecular Properties

Compound NameO-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate
PubChem CID54058599
Molecular FormulaC15H13Cl3F2N2O2S
Molecular Weight429.70 g/mol
Exact Mass427.97
IUPAC NameO-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate
SMILESCCCC(=S)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3F2N2O2S/c1-3-4-11(25)23-10-5-7(8(16)6-9(10)17)13-12(18)14(22(2)21-13)24-15(19)20/h5-6,15H,3-4H2,1-2H3
InChIKeyLYAOCZKQYXSGKI-UHFFFAOYSA-N
XLogP6.16
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.70
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate?
The IUPAC name of O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate (CID 54058599) is O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate.
What is the SMILES notation for O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate?
The canonical SMILES for O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate is CCCC(=S)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate?
The InChIKey is LYAOCZKQYXSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3F2N2O2S/c1-3-4-11(25)23-10-5-7(8(16)6-9(10)17)13-12(18)14(22(2)21-13)24-15(19)20/h5-6,15H,3-4H2,1-2H3.
What are the key properties of O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate?
O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate has a molecular weight of 429.70 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] butanethioate is sourced from PubChem (CID 54058599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).