5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione

C11H12N2O2S — CID 82291621

IUPAC5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1CCc1n[nH]c(=S)o1
InChIInChI=1S/C11H12N2O2S/c1-14-9-5-3-2-4-8(9)6-7-10-12-13-11(16)15-10/h2-5H,6-7H2,1H3,(H,13,16)
InChIKeyLMFITWLFPUKOJT-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.53
Rot. Bonds4

About 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82291621) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82291621
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1CCc1n[nH]c(=S)o1
InChIInChI=1S/C11H12N2O2S/c1-14-9-5-3-2-4-8(9)6-7-10-12-13-11(16)15-10/h2-5H,6-7H2,1H3,(H,13,16)
InChIKeyLMFITWLFPUKOJT-UHFFFAOYSA-N
XLogP2.53
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 62367611
5-(naphthalen-1-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione
CID 10912191
2-[2-(2-methoxyphenyl)ethyl]phenol
CID 10775715
N-(2-ethylphenyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)propanamide
CID 3004205
ethane;1-methoxy-2-[3-(2-methoxyphenyl)propyl]benzene
CID 91290457
5-[3-(2-methoxyphenyl)phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 46946283
2-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 82302112
3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106259944
2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 12626553
1-methoxy-2-[2-[2-(2-methoxyphenyl)ethyldisulfanyl]ethyl]benzene
CID 175444939
1-(3,3-dimethylbutyl)-2-methoxybenzene
CID 15437580
acetylene;1-(2-bromoethyl)-2-methoxybenzene
CID 143927772

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione (CID 82291621) is 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione is COc1ccccc1CCc1n[nH]c(=S)o1.
What is the InChIKey of 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is LMFITWLFPUKOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-14-9-5-3-2-4-8(9)6-7-10-12-13-11(16)15-10/h2-5H,6-7H2,1H3,(H,13,16).
What are the key properties of 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 236.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82291621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).