2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole

C9H15ClN2S — CID 130635678

IUPAC2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
SMILESCC(C)(C)C(C)(C)c1nnc(Cl)s1
InChIInChI=1S/C9H15ClN2S/c1-8(2,3)9(4,5)6-11-12-7(10)13-6/h1-5H3
InChIKeyLVJAYCLHLIRUAE-UHFFFAOYSA-N
MW218.75 g/mol
LogP3.52
Rot. Bonds1

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

2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole (PubChem CID 130635678) has the molecular formula C9H15ClN2S and a molecular weight of 218.75 g/mol. Its IUPAC name is 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
PubChem CID130635678
Molecular FormulaC9H15ClN2S
Molecular Weight218.75 g/mol
Exact Mass218.06
IUPAC Name2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
SMILESCC(C)(C)C(C)(C)c1nnc(Cl)s1
InChIInChI=1S/C9H15ClN2S/c1-8(2,3)9(4,5)6-11-12-7(10)13-6/h1-5H3
InChIKeyLVJAYCLHLIRUAE-UHFFFAOYSA-N
XLogP3.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole (CID 130635678) is 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole is CC(C)(C)C(C)(C)c1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
The InChIKey is LVJAYCLHLIRUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2S/c1-8(2,3)9(4,5)6-11-12-7(10)13-6/h1-5H3.
What are the key properties of 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole has a molecular weight of 218.75 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 130635678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).