4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole

C8H7ClF3NOS — CID 12993972

IUPAC4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
SMILESFC(F)=C(F)CCSc1nc(CCl)co1
InChIInChI=1S/C8H7ClF3NOS/c9-3-5-4-14-8(13-5)15-2-1-6(10)7(11)12/h4H,1-3H2
InChIKeyXPQUBFCDHKARMA-UHFFFAOYSA-N
MW257.66 g/mol
LogP3.97
Rot. Bonds5

About 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole

4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole (PubChem CID 12993972) has the molecular formula C8H7ClF3NOS and a molecular weight of 257.66 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
PubChem CID12993972
Molecular FormulaC8H7ClF3NOS
Molecular Weight257.66 g/mol
Exact Mass256.99
IUPAC Name4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
SMILESFC(F)=C(F)CCSc1nc(CCl)co1
InChIInChI=1S/C8H7ClF3NOS/c9-3-5-4-14-8(13-5)15-2-1-6(10)7(11)12/h4H,1-3H2
InChIKeyXPQUBFCDHKARMA-UHFFFAOYSA-N
XLogP3.97
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.66
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole (CID 12993972) is 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole is FC(F)=C(F)CCSc1nc(CCl)co1.
What is the InChIKey of 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The InChIKey is XPQUBFCDHKARMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NOS/c9-3-5-4-14-8(13-5)15-2-1-6(10)7(11)12/h4H,1-3H2.
What are the key properties of 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole has a molecular weight of 257.66 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 12993972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).