2-(3-methylhexan-3-yl)-1,3,4-thiadiazole

C9H16N2S — CID 131999159

IUPAC2-(3-methylhexan-3-yl)-1,3,4-thiadiazole
SMILESCCCC(C)(CC)c1nncs1
InChIInChI=1S/C9H16N2S/c1-4-6-9(3,5-2)8-11-10-7-12-8/h7H,4-6H2,1-3H3
InChIKeyTXONOGBDWVRHCY-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.01
Rot. Bonds4

About 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole

2-(3-methylhexan-3-yl)-1,3,4-thiadiazole (PubChem CID 131999159) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-methylhexan-3-yl)-1,3,4-thiadiazole
PubChem CID131999159
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-(3-methylhexan-3-yl)-1,3,4-thiadiazole
SMILESCCCC(C)(CC)c1nncs1
InChIInChI=1S/C9H16N2S/c1-4-6-9(3,5-2)8-11-10-7-12-8/h7H,4-6H2,1-3H3
InChIKeyTXONOGBDWVRHCY-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole (CID 131999159) is 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole is CCCC(C)(CC)c1nncs1.
What is the InChIKey of 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole?
The InChIKey is TXONOGBDWVRHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-6-9(3,5-2)8-11-10-7-12-8/h7H,4-6H2,1-3H3.
What are the key properties of 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole?
2-(3-methylhexan-3-yl)-1,3,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhexan-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 131999159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).