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

C11H7ClN2O2S — CID 139557979

IUPAC5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESC#CCOc1cccc(-c2n[nH]c(=S)o2)c1Cl
InChIInChI=1S/C11H7ClN2O2S/c1-2-6-15-8-5-3-4-7(9(8)12)10-13-14-11(17)16-10/h1,3-5H,6H2,(H,14,17)
InChIKeyVDPMNCHWPCTCFR-UHFFFAOYSA-N
MW266.71 g/mol
LogP3.06
Rot. Bonds3

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

5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139557979) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID139557979
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESC#CCOc1cccc(-c2n[nH]c(=S)o2)c1Cl
InChIInChI=1S/C11H7ClN2O2S/c1-2-6-15-8-5-3-4-7(9(8)12)10-13-14-11(17)16-10/h1,3-5H,6H2,(H,14,17)
InChIKeyVDPMNCHWPCTCFR-UHFFFAOYSA-N
XLogP3.06
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 139557979) is 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is C#CCOc1cccc(-c2n[nH]c(=S)o2)c1Cl.
What is the InChIKey of 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is VDPMNCHWPCTCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c1-2-6-15-8-5-3-4-7(9(8)12)10-13-14-11(17)16-10/h1,3-5H,6H2,(H,14,17).
What are the key properties of 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 266.71 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139557979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).