2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole

C15H17FN2O2S2 — CID 5044550

IUPAC2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCCC2(c3ccc(F)cc3)OCCO2)s1
InChIInChI=1S/C15H17FN2O2S2/c1-11-17-18-14(22-11)21-10-2-7-15(19-8-9-20-15)12-3-5-13(16)6-4-12/h3-6H,2,7-10H2,1H3
InChIKeyWGMBLRVIZKTFQO-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.76
Rot. Bonds6

About 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 5044550) has the molecular formula C15H17FN2O2S2 and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID5044550
Molecular FormulaC15H17FN2O2S2
Molecular Weight340.45 g/mol
Exact Mass340.07
IUPAC Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCCC2(c3ccc(F)cc3)OCCO2)s1
InChIInChI=1S/C15H17FN2O2S2/c1-11-17-18-14(22-11)21-10-2-7-15(19-8-9-20-15)12-3-5-13(16)6-4-12/h3-6H,2,7-10H2,1H3
InChIKeyWGMBLRVIZKTFQO-UHFFFAOYSA-N
XLogP3.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 5044550) is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCCCC2(c3ccc(F)cc3)OCCO2)s1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is WGMBLRVIZKTFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S2/c1-11-17-18-14(22-11)21-10-2-7-15(19-8-9-20-15)12-3-5-13(16)6-4-12/h3-6H,2,7-10H2,1H3.
What are the key properties of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 340.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 5044550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).