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

C14H11Cl3F2N2O2S — CID 54036308

IUPACO-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate
SMILESCCC(=S)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3F2N2O2S/c1-3-10(24)22-9-4-6(7(15)5-8(9)16)12-11(17)13(21(2)20-12)23-14(18)19/h4-5,14H,3H2,1-2H3
InChIKeyLJFCPOLOPPQYJN-UHFFFAOYSA-N
MW415.68 g/mol
LogP5.76
Rot. Bonds5

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

O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate (PubChem CID 54036308) has the molecular formula C14H11Cl3F2N2O2S and a molecular weight of 415.68 g/mol. Its IUPAC name is O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate.

Molecular Properties

Compound NameO-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate
PubChem CID54036308
Molecular FormulaC14H11Cl3F2N2O2S
Molecular Weight415.68 g/mol
Exact Mass413.96
IUPAC NameO-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate
SMILESCCC(=S)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3F2N2O2S/c1-3-10(24)22-9-4-6(7(15)5-8(9)16)12-11(17)13(21(2)20-12)23-14(18)19/h4-5,14H,3H2,1-2H3
InChIKeyLJFCPOLOPPQYJN-UHFFFAOYSA-N
XLogP5.76
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.68
LogP ≤ 55.76
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] propanethioate?
The IUPAC name of O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate (CID 54036308) is O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate.
What is the SMILES notation for O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate?
The canonical SMILES for O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate is CCC(=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] propanethioate?
The InChIKey is LJFCPOLOPPQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3F2N2O2S/c1-3-10(24)22-9-4-6(7(15)5-8(9)16)12-11(17)13(21(2)20-12)23-14(18)19/h4-5,14H,3H2,1-2H3.
What are the key properties of O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate?
O-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl] propanethioate has a molecular weight of 415.68 g/mol, XLogP of 5.76, 5 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] propanethioate is sourced from PubChem (CID 54036308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).