3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

C15H17FN2O4S2 — CID 43015514

IUPAC3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCCOc3ccccc3F)o2)C1
InChIInChI=1S/C15H17FN2O4S2/c16-12-3-1-2-4-13(12)21-6-7-23-15-18-17-14(22-15)9-11-5-8-24(19,20)10-11/h1-4,11H,5-10H2
InChIKeySIAWNNGHBFJSAM-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.36
Rot. Bonds7

About 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (PubChem CID 43015514) has the molecular formula C15H17FN2O4S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
PubChem CID43015514
Molecular FormulaC15H17FN2O4S2
Molecular Weight372.44 g/mol
Exact Mass372.06
IUPAC Name3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCCOc3ccccc3F)o2)C1
InChIInChI=1S/C15H17FN2O4S2/c16-12-3-1-2-4-13(12)21-6-7-23-15-18-17-14(22-15)9-11-5-8-24(19,20)10-11/h1-4,11H,5-10H2
InChIKeySIAWNNGHBFJSAM-UHFFFAOYSA-N
XLogP2.36
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60603594
3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60585460
3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 42893870
3-[[5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015554
(3R)-3-[[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30348895
3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626575
(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
CID 9379388
3-[[5-(phenanthridin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626526
3-[[5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 51124147
(3R)-3-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 9379393
(3S)-3-[[5-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30218032
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379437

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (CID 43015514) is 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nnc(SCCOc3ccccc3F)o2)C1.
What is the InChIKey of 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is SIAWNNGHBFJSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S2/c16-12-3-1-2-4-13(12)21-6-7-23-15-18-17-14(22-15)9-11-5-8-24(19,20)10-11/h1-4,11H,5-10H2.
What are the key properties of 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 372.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 43015514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).