5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole

C8H13ClN2S — CID 65280378

IUPAC5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole
SMILESCC(C)(C)C(Cl)Cc1ncns1
InChIInChI=1S/C8H13ClN2S/c1-8(2,3)6(9)4-7-10-5-11-12-7/h5-6H,4H2,1-3H3
InChIKeyWOBILECXNDWICC-UHFFFAOYSA-N
MW204.73 g/mol
LogP2.73
Rot. Bonds2

About 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole

5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole (PubChem CID 65280378) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole
PubChem CID65280378
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole
SMILESCC(C)(C)C(Cl)Cc1ncns1
InChIInChI=1S/C8H13ClN2S/c1-8(2,3)6(9)4-7-10-5-11-12-7/h5-6H,4H2,1-3H3
InChIKeyWOBILECXNDWICC-UHFFFAOYSA-N
XLogP2.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole (CID 65280378) is 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole is CC(C)(C)C(Cl)Cc1ncns1.
What is the InChIKey of 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole?
The InChIKey is WOBILECXNDWICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2S/c1-8(2,3)6(9)4-7-10-5-11-12-7/h5-6H,4H2,1-3H3.
What are the key properties of 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole?
5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole has a molecular weight of 204.73 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole is sourced from PubChem (CID 65280378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).