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

C11H9ClN2OS — CID 139557942

IUPAC5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(C3CC3)cc2Cl)o1
InChIInChI=1S/C11H9ClN2OS/c12-9-5-7(6-1-2-6)3-4-8(9)10-13-14-11(16)15-10/h3-6H,1-2H2,(H,14,16)
InChIKeyMUWQGFYRSOGJLT-UHFFFAOYSA-N
MW252.73 g/mol
LogP3.93
Rot. Bonds2

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

5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139557942) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID139557942
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(C3CC3)cc2Cl)o1
InChIInChI=1S/C11H9ClN2OS/c12-9-5-7(6-1-2-6)3-4-8(9)10-13-14-11(16)15-10/h3-6H,1-2H2,(H,14,16)
InChIKeyMUWQGFYRSOGJLT-UHFFFAOYSA-N
XLogP3.93
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 139557942) is 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccc(C3CC3)cc2Cl)o1.
What is the InChIKey of 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is MUWQGFYRSOGJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-9-5-7(6-1-2-6)3-4-8(9)10-13-14-11(16)15-10/h3-6H,1-2H2,(H,14,16).
What are the key properties of 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 252.73 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-cyclopropylphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139557942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).