2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole

C10H6ClF2NOS — CID 67022689

IUPAC2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole
SMILESFc1ccc(F)c(CSc2ncco2)c1Cl
InChIInChI=1S/C10H6ClF2NOS/c11-9-6(7(12)1-2-8(9)13)5-16-10-14-3-4-15-10/h1-4H,5H2
InChIKeyXPKHRSVSZQXOGK-UHFFFAOYSA-N
MW261.68 g/mol
LogP3.90
Rot. Bonds3

About 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole

2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole (PubChem CID 67022689) has the molecular formula C10H6ClF2NOS and a molecular weight of 261.68 g/mol. Its IUPAC name is 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole
PubChem CID67022689
Molecular FormulaC10H6ClF2NOS
Molecular Weight261.68 g/mol
Exact Mass260.98
IUPAC Name2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole
SMILESFc1ccc(F)c(CSc2ncco2)c1Cl
InChIInChI=1S/C10H6ClF2NOS/c11-9-6(7(12)1-2-8(9)13)5-16-10-14-3-4-15-10/h1-4H,5H2
InChIKeyXPKHRSVSZQXOGK-UHFFFAOYSA-N
XLogP3.90
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole?
The IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole (CID 67022689) is 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole.
What is the SMILES notation for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole?
The canonical SMILES for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole is Fc1ccc(F)c(CSc2ncco2)c1Cl.
What is the InChIKey of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole?
The InChIKey is XPKHRSVSZQXOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NOS/c11-9-6(7(12)1-2-8(9)13)5-16-10-14-3-4-15-10/h1-4H,5H2.
What are the key properties of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole?
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole has a molecular weight of 261.68 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 67022689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).