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

C9H8N2O2S — CID 726011

IUPAC5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H8N2O2S/c1-12-7-4-2-3-6(5-7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14)
InChIKeySCXBGYOKNHZERF-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.41
Rot. Bonds2

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

5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 726011) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID726011
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H8N2O2S/c1-12-7-4-2-3-6(5-7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14)
InChIKeySCXBGYOKNHZERF-UHFFFAOYSA-N
XLogP2.41
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.41
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-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 683639
Sri-224
CID 9561005
Anisaldehyde, thiosemicarbazone
CID 6864775
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 583958
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
1,3,4-Oxadiazole-2-thiol, 5-(m-tolyloxymethyl)-
CID 2901686
3-(5-Mercapto-[1,3,4]oxadiazol-2-yl)-phenol
CID 745318
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-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 749967
5-(2-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2235547

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 726011) is 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is COc1cccc(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SCXBGYOKNHZERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-12-7-4-2-3-6(5-7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14).
What are the key properties of 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 208.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 726011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).