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

C10H10N2O2S — CID 2901686

IUPAC5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(OCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C10H10N2O2S/c1-7-3-2-4-8(5-7)13-6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
InChIKeyBKXGWMZQIKEMTN-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.62
Rot. Bonds3

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

5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2901686) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2901686
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(OCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C10H10N2O2S/c1-7-3-2-4-8(5-7)13-6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
InChIKeyBKXGWMZQIKEMTN-UHFFFAOYSA-N
XLogP2.62
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.62
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-[(4-Methoxyphenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2447511
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
5-(2,5-Dimethylphenoxymethyl)-1,3,4-oxadiazole-2-thiol
CID 2433150
5-[4-(Prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
CID 3100742
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-fluorobenzyl)oxy]phenyl}-1,3,4-oxadiazole-2(3H)-thione
CID 3773303
5-[3-(4-Methoxyphenyl)propyl]-1,3,4-oxadiazole-2-thiol
CID 834866
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 2901686) is 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is Cc1cccc(OCc2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is BKXGWMZQIKEMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-7-3-2-4-8(5-7)13-6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15).
What are the key properties of 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 222.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2901686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).