2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole

C10H9ClN2OS — CID 102809861

IUPAC2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole
SMILESCOc1nnc(C(Cl)c2ccccc2)s1
InChIInChI=1S/C10H9ClN2OS/c1-14-10-13-12-9(15-10)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyDOWQHKYEUAKWHX-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.87
Rot. Bonds3

About 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole

2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole (PubChem CID 102809861) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole
PubChem CID102809861
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole
SMILESCOc1nnc(C(Cl)c2ccccc2)s1
InChIInChI=1S/C10H9ClN2OS/c1-14-10-13-12-9(15-10)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyDOWQHKYEUAKWHX-UHFFFAOYSA-N
XLogP2.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole (CID 102809861) is 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole is COc1nnc(C(Cl)c2ccccc2)s1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole?
The InChIKey is DOWQHKYEUAKWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c1-14-10-13-12-9(15-10)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole?
2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole has a molecular weight of 240.72 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole is sourced from PubChem (CID 102809861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).