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

C9H8N2OS — CID 846582

IUPAC5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKeyZWFUVAUYXCCMQQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.71
Rot. Bonds1

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

5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 846582) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID846582
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKeyZWFUVAUYXCCMQQ-UHFFFAOYSA-N
XLogP2.71
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-1,3,4-oxadiazole-2-thiol
CID 735254
2-Phenyl-1,3,4-oxadiazol-2-IN-5-one
CID 352208
5-(2-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
CID 774382
5-(2-Bromophenyl)-1,3,4-oxadiazole-2-thiol
CID 774387
5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
CID 736579
5-(2-Methylphenyl)-1,3,4-oxadiazole-2-thiol
CID 774385
5-(4-Fluorophenyl)-1,3,4-oxadiazole-2-thiol
CID 674155
5-(3-Ethylphenyl)-1,3,4-oxadiazol-2-ol
CID 146425078
5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
CID 2055733
5-(4-Bromophenyl)-1,3,4-oxadiazole-2-thiol
CID 745316
5-(3-Bromophenyl)-1,3,4-oxadiazole-2-thiol
CID 794839
5-(2-Fluorophenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 2440025

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 846582) is 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione is Cc1cccc(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ZWFUVAUYXCCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13).
What are the key properties of 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 192.24 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 846582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).