4-(3-methylbutyl)thiadiazole

C7H12N2S — CID 138606593

IUPAC4-(3-methylbutyl)thiadiazole
SMILESCC(C)CCc1csnn1
InChIInChI=1S/C7H12N2S/c1-6(2)3-4-7-5-10-9-8-7/h5-6H,3-4H2,1-2H3
InChIKeyKEFBJNVGAVSVHD-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.13
Rot. Bonds3

About 4-(3-methylbutyl)thiadiazole

4-(3-methylbutyl)thiadiazole (PubChem CID 138606593) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 4-(3-methylbutyl)thiadiazole.

Molecular Properties

Compound Name4-(3-methylbutyl)thiadiazole
PubChem CID138606593
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name4-(3-methylbutyl)thiadiazole
SMILESCC(C)CCc1csnn1
InChIInChI=1S/C7H12N2S/c1-6(2)3-4-7-5-10-9-8-7/h5-6H,3-4H2,1-2H3
InChIKeyKEFBJNVGAVSVHD-UHFFFAOYSA-N
XLogP2.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)thiadiazole?
The IUPAC name of 4-(3-methylbutyl)thiadiazole (CID 138606593) is 4-(3-methylbutyl)thiadiazole.
What is the SMILES notation for 4-(3-methylbutyl)thiadiazole?
The canonical SMILES for 4-(3-methylbutyl)thiadiazole is CC(C)CCc1csnn1.
What is the InChIKey of 4-(3-methylbutyl)thiadiazole?
The InChIKey is KEFBJNVGAVSVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-6(2)3-4-7-5-10-9-8-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)thiadiazole?
4-(3-methylbutyl)thiadiazole has a molecular weight of 156.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)thiadiazole is sourced from PubChem (CID 138606593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).