5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione

C13H13FN2O2S3 — CID 7528764

IUPAC5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(-n2nc(SC[C@H]3CCOCO3)sc2=S)cc1
InChIInChI=1S/C13H13FN2O2S3/c14-9-1-3-10(4-2-9)16-13(19)21-12(15-16)20-7-11-5-6-17-8-18-11/h1-4,11H,5-8H2/t11-/m1/s1
InChIKeyWTPKAWAVBWCQIJ-LLVKDONJSA-N
MW344.46 g/mol
LogP3.66
Rot. Bonds4

About 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione

5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione (PubChem CID 7528764) has the molecular formula C13H13FN2O2S3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione
PubChem CID7528764
Molecular FormulaC13H13FN2O2S3
Molecular Weight344.46 g/mol
Exact Mass344.01
IUPAC Name5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(-n2nc(SC[C@H]3CCOCO3)sc2=S)cc1
InChIInChI=1S/C13H13FN2O2S3/c14-9-1-3-10(4-2-9)16-13(19)21-12(15-16)20-7-11-5-6-17-8-18-11/h1-4,11H,5-8H2/t11-/m1/s1
InChIKeyWTPKAWAVBWCQIJ-LLVKDONJSA-N
XLogP3.66
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione (CID 7528764) is 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione is Fc1ccc(-n2nc(SC[C@H]3CCOCO3)sc2=S)cc1.
What is the InChIKey of 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione?
The InChIKey is WTPKAWAVBWCQIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13FN2O2S3/c14-9-1-3-10(4-2-9)16-13(19)21-12(15-16)20-7-11-5-6-17-8-18-11/h1-4,11H,5-8H2/t11-/m1/s1.
What are the key properties of 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione?
5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione has a molecular weight of 344.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 7528764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).