5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione

C11H12N2O2S2 — CID 2821514

IUPAC5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(CSCCOc2ccccc2)o1
InChIInChI=1S/C11H12N2O2S2/c16-11-13-12-10(15-11)8-17-7-6-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)
InChIKeyHVKUSVHBPOMZMT-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.04
Rot. Bonds6

About 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione

5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2821514) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID2821514
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(CSCCOc2ccccc2)o1
InChIInChI=1S/C11H12N2O2S2/c16-11-13-12-10(15-11)8-17-7-6-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)
InChIKeyHVKUSVHBPOMZMT-UHFFFAOYSA-N
XLogP3.04
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Methoxyphenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2447511
4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 2821484
5-(Phenoxymethyl)-1,3,4-oxadiazole-2-thiol
CID 716712
5-[(4-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2060059
5-[1-(4-Fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thiol
CID 3473066
5-[(2-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2404999
5-[1-(2-Fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thiol
CID 3853976
5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141367887
5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141471132
5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565164
5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
CID 170565186
5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565198

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione (CID 2821514) is 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(CSCCOc2ccccc2)o1.
What is the InChIKey of 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is HVKUSVHBPOMZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c16-11-13-12-10(15-11)8-17-7-6-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16).
What are the key properties of 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 268.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenoxyethylsulfanylmethyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2821514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).