5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole

C12H12ClFN2OS — CID 174271625

IUPAC5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole
SMILESCC(C)c1ccc(OCc2nnsc2Cl)cc1F
InChIInChI=1S/C12H12ClFN2OS/c1-7(2)9-4-3-8(5-10(9)14)17-6-11-12(13)18-16-15-11/h3-5,7H,6H2,1-2H3
InChIKeyVRCPURHVONBKFQ-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.03
Rot. Bonds4

About 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole

5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole (PubChem CID 174271625) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole
PubChem CID174271625
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole
SMILESCC(C)c1ccc(OCc2nnsc2Cl)cc1F
InChIInChI=1S/C12H12ClFN2OS/c1-7(2)9-4-3-8(5-10(9)14)17-6-11-12(13)18-16-15-11/h3-5,7H,6H2,1-2H3
InChIKeyVRCPURHVONBKFQ-UHFFFAOYSA-N
XLogP4.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole (CID 174271625) is 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole is CC(C)c1ccc(OCc2nnsc2Cl)cc1F.
What is the InChIKey of 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole?
The InChIKey is VRCPURHVONBKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2OS/c1-7(2)9-4-3-8(5-10(9)14)17-6-11-12(13)18-16-15-11/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole?
5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole has a molecular weight of 286.76 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-fluoro-4-propan-2-ylphenoxy)methyl]thiadiazole is sourced from PubChem (CID 174271625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).