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

C9H7ClN2O2S — CID 701063

IUPAC5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C9H7ClN2O2S/c1-13-7-3-2-5(10)4-6(7)8-11-12-9(15)14-8/h2-4H,1H3,(H,12,15)
InChIKeyFOBNNSSNVSMNMG-UHFFFAOYSA-N
MW242.69 g/mol
LogP3.06
Rot. Bonds2

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

5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 701063) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID701063
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C9H7ClN2O2S/c1-13-7-3-2-5(10)4-6(7)8-11-12-9(15)14-8/h2-4H,1H3,(H,12,15)
InChIKeyFOBNNSSNVSMNMG-UHFFFAOYSA-N
XLogP3.06
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 53.06
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-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 749967
5-(2-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2235547
1,3,4-Oxadiazole-2-thiol, 5-(1-(4-chloro-m-tolyloxy)ethyl)-
CID 3033664
5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
CID 65434802
[[5-Chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea
CID 77060064
5-[2-(Pentyloxy)phenyl]-1,3,4-oxadiazole-2-thiol
CID 4638863
5-[(4-chloro-2-methylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 12787699
O-(4-chloro-2-methylphenyl) carbamothioate
CID 14501402
Ethyl 5-chloro-2-propoxybenzenecarboximidate
CID 21250762
5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 57060978
5-Chloro-2-methoxy-benzimidic acid ethyl ester
CID 66851468
Ethyl 5-chloro-2-methoxybenzimidate hydrochloride
CID 66851771

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 701063) is 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is COc1ccc(Cl)cc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is FOBNNSSNVSMNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-13-7-3-2-5(10)4-6(7)8-11-12-9(15)14-8/h2-4H,1H3,(H,12,15).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 242.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 701063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).