3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole

C20H29FN2OS — CID 118524237

IUPAC3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole
SMILESCCCCCCCCCCCCOc1cccc(-c2cnsn2)c1F
InChIInChI=1S/C20H29FN2OS/c1-2-3-4-5-6-7-8-9-10-11-15-24-19-14-12-13-17(20(19)21)18-16-22-25-23-18/h12-14,16H,2-11,15H2,1H3
InChIKeyVJPQHHILPIVXJM-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.64
Rot. Bonds13

About 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole

3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole (PubChem CID 118524237) has the molecular formula C20H29FN2OS and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole
PubChem CID118524237
Molecular FormulaC20H29FN2OS
Molecular Weight364.53 g/mol
Exact Mass364.20
IUPAC Name3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole
SMILESCCCCCCCCCCCCOc1cccc(-c2cnsn2)c1F
InChIInChI=1S/C20H29FN2OS/c1-2-3-4-5-6-7-8-9-10-11-15-24-19-14-12-13-17(20(19)21)18-16-22-25-23-18/h12-14,16H,2-11,15H2,1H3
InChIKeyVJPQHHILPIVXJM-UHFFFAOYSA-N
XLogP6.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole?
The IUPAC name of 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole (CID 118524237) is 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole is CCCCCCCCCCCCOc1cccc(-c2cnsn2)c1F.
What is the InChIKey of 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole?
The InChIKey is VJPQHHILPIVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2OS/c1-2-3-4-5-6-7-8-9-10-11-15-24-19-14-12-13-17(20(19)21)18-16-22-25-23-18/h12-14,16H,2-11,15H2,1H3.
What are the key properties of 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole?
3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole has a molecular weight of 364.53 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dodecoxy-2-fluorophenyl)-1,2,5-thiadiazole is sourced from PubChem (CID 118524237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).