4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole

C9H10ClF2NOS — CID 142084189

IUPAC4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole
SMILESC/C(F)=C(\F)CCSc1nc(CCl)co1
InChIInChI=1S/C9H10ClF2NOS/c1-6(11)8(12)2-3-15-9-13-7(4-10)5-14-9/h5H,2-4H2,1H3/b8-6+
InChIKeyHKPXKKNVYPPRQF-SOFGYWHQSA-N
MW253.70 g/mol
LogP4.07
Rot. Bonds5

About 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole

4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole (PubChem CID 142084189) has the molecular formula C9H10ClF2NOS and a molecular weight of 253.70 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole
PubChem CID142084189
Molecular FormulaC9H10ClF2NOS
Molecular Weight253.70 g/mol
Exact Mass253.01
IUPAC Name4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole
SMILESC/C(F)=C(\F)CCSc1nc(CCl)co1
InChIInChI=1S/C9H10ClF2NOS/c1-6(11)8(12)2-3-15-9-13-7(4-10)5-14-9/h5H,2-4H2,1H3/b8-6+
InChIKeyHKPXKKNVYPPRQF-SOFGYWHQSA-N
XLogP4.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 54.07
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-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole (CID 142084189) is 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole is C/C(F)=C(\F)CCSc1nc(CCl)co1.
What is the InChIKey of 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole?
The InChIKey is HKPXKKNVYPPRQF-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H10ClF2NOS/c1-6(11)8(12)2-3-15-9-13-7(4-10)5-14-9/h5H,2-4H2,1H3/b8-6+.
What are the key properties of 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole?
4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole has a molecular weight of 253.70 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole is sourced from PubChem (CID 142084189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).