5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione

C9H6Cl2N2OS — CID 2735970

IUPAC5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)4-8-12-13-9(15)14-8/h1-3H,4H2,(H,13,15)
InChIKeyCBYCRFATPPEVBH-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.63
Rot. Bonds2

About 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione

5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2735970) has the molecular formula C9H6Cl2N2OS and a molecular weight of 261.13 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2735970
Molecular FormulaC9H6Cl2N2OS
Molecular Weight261.13 g/mol
Exact Mass259.96
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)4-8-12-13-9(15)14-8/h1-3H,4H2,(H,13,15)
InChIKeyCBYCRFATPPEVBH-UHFFFAOYSA-N
XLogP3.63
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.63
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-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 2735970) is 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(Cc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CBYCRFATPPEVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)4-8-12-13-9(15)14-8/h1-3H,4H2,(H,13,15).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 261.13 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2735970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).