5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione

C11H12N2O2S — CID 3157654

IUPAC5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(OCc2n[nH]c(=S)o2)c1C
InChIInChI=1S/C11H12N2O2S/c1-7-4-3-5-9(8(7)2)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyNBAFOXNCXNGMKF-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.93
Rot. Bonds3

About 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione

5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3157654) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID3157654
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(OCc2n[nH]c(=S)o2)c1C
InChIInChI=1S/C11H12N2O2S/c1-7-4-3-5-9(8(7)2)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyNBAFOXNCXNGMKF-UHFFFAOYSA-N
XLogP2.93
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.93
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

1,3,4-Oxadiazole-2-thiol, 5-(m-tolyloxymethyl)-
CID 2901686
5-(2,5-Dimethylphenoxymethyl)-1,3,4-oxadiazole-2-thiol
CID 2433150
5-(2-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2235547
5-(4-Methoxybenzyl)-1,3,4-oxadiazole-2-thiol
CID 1133112
5-(3-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 726011
5-(Naphthalen-2-yloxymethyl)-[1,3,4]oxadiazole-2-thiol
CID 834865
5-[3-(4-Methoxyphenyl)propyl]-1,3,4-oxadiazole-2-thiol
CID 834866
5-[3-(4-Methoxy-3-methyl-phenyl)-propyl]-[1,3,4]oxadiazole-2-thiol
CID 2916972
5-p-Tolyloxymethyl-3H-[1,3,4]oxadiazole-2-thione
CID 880178
5-(2,6-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazole-2-thiol
CID 972500
5-(2-Isopropyl-5-methylphenoxymethyl)-1,3,4-oxadiazole-2-thiol
CID 1092833
5-[3-Benzyloxyphenyl]-1,3,4-oxadiazole-2(3H)-thione
CID 46225810

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 3157654) is 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is Cc1cccc(OCc2n[nH]c(=S)o2)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is NBAFOXNCXNGMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-4-3-5-9(8(7)2)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16).
What are the key properties of 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 236.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3157654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).