2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

C12H11ClFNOS — CID 56735164

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2ccc(F)cc2Cl)oc1C
InChIInChI=1S/C12H11ClFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-4-10(14)5-11(9)13/h3-5H,6H2,1-2H3
InChIKeyHXXCEJZKIOUAIR-UHFFFAOYSA-N
MW271.74 g/mol
LogP4.38
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 56735164) has the molecular formula C12H11ClFNOS and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
PubChem CID56735164
Molecular FormulaC12H11ClFNOS
Molecular Weight271.74 g/mol
Exact Mass271.02
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2ccc(F)cc2Cl)oc1C
InChIInChI=1S/C12H11ClFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-4-10(14)5-11(9)13/h3-5H,6H2,1-2H3
InChIKeyHXXCEJZKIOUAIR-UHFFFAOYSA-N
XLogP4.38
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (CID 56735164) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(SCc2ccc(F)cc2Cl)oc1C.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is HXXCEJZKIOUAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-4-10(14)5-11(9)13/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 271.74 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 56735164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).