2-(4,4-dimethylpentyl)-1,3,4-thiadiazole

C9H16N2S — CID 59842134

IUPAC2-(4,4-dimethylpentyl)-1,3,4-thiadiazole
SMILESCC(C)(C)CCCc1nncs1
InChIInChI=1S/C9H16N2S/c1-9(2,3)6-4-5-8-11-10-7-12-8/h7H,4-6H2,1-3H3
InChIKeyWRCXNXHKEOFMMI-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.91
Rot. Bonds3

About 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole

2-(4,4-dimethylpentyl)-1,3,4-thiadiazole (PubChem CID 59842134) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-1,3,4-thiadiazole
PubChem CID59842134
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-(4,4-dimethylpentyl)-1,3,4-thiadiazole
SMILESCC(C)(C)CCCc1nncs1
InChIInChI=1S/C9H16N2S/c1-9(2,3)6-4-5-8-11-10-7-12-8/h7H,4-6H2,1-3H3
InChIKeyWRCXNXHKEOFMMI-UHFFFAOYSA-N
XLogP2.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole (CID 59842134) is 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole is CC(C)(C)CCCc1nncs1.
What is the InChIKey of 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole?
The InChIKey is WRCXNXHKEOFMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-9(2,3)6-4-5-8-11-10-7-12-8/h7H,4-6H2,1-3H3.
What are the key properties of 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole?
2-(4,4-dimethylpentyl)-1,3,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-1,3,4-thiadiazole is sourced from PubChem (CID 59842134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).