2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole

C8H13ClN2S — CID 164661733

IUPAC2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(C)(C)CCl)s1
InChIInChI=1S/C8H13ClN2S/c1-6-10-11-7(12-6)4-8(2,3)5-9/h4-5H2,1-3H3
InChIKeyDEJUBNSTQRKSEA-UHFFFAOYSA-N
MW204.73 g/mol
LogP2.65
Rot. Bonds3

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

2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole (PubChem CID 164661733) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole
PubChem CID164661733
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(C)(C)CCl)s1
InChIInChI=1S/C8H13ClN2S/c1-6-10-11-7(12-6)4-8(2,3)5-9/h4-5H2,1-3H3
InChIKeyDEJUBNSTQRKSEA-UHFFFAOYSA-N
XLogP2.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 52.65
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 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole (CID 164661733) is 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(CC(C)(C)CCl)s1.
What is the InChIKey of 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is DEJUBNSTQRKSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2S/c1-6-10-11-7(12-6)4-8(2,3)5-9/h4-5H2,1-3H3.
What are the key properties of 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole?
2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 204.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 164661733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).