3-pentan-3-yl-1,2-thiazole

C8H13NS — CID 170381206

IUPAC3-pentan-3-yl-1,2-thiazole
SMILESCCC(CC)c1ccsn1
InChIInChI=1S/C8H13NS/c1-3-7(4-2)8-5-6-10-9-8/h5-7H,3-4H2,1-2H3
InChIKeyZSWOGBXQGDOMPN-UHFFFAOYSA-N
MW155.27 g/mol
LogP3.05
Rot. Bonds3

About 3-pentan-3-yl-1,2-thiazole

3-pentan-3-yl-1,2-thiazole (PubChem CID 170381206) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-pentan-3-yl-1,2-thiazole.

Molecular Properties

Compound Name3-pentan-3-yl-1,2-thiazole
PubChem CID170381206
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3-pentan-3-yl-1,2-thiazole
SMILESCCC(CC)c1ccsn1
InChIInChI=1S/C8H13NS/c1-3-7(4-2)8-5-6-10-9-8/h5-7H,3-4H2,1-2H3
InChIKeyZSWOGBXQGDOMPN-UHFFFAOYSA-N
XLogP3.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-1,2-thiazole?
The IUPAC name of 3-pentan-3-yl-1,2-thiazole (CID 170381206) is 3-pentan-3-yl-1,2-thiazole.
What is the SMILES notation for 3-pentan-3-yl-1,2-thiazole?
The canonical SMILES for 3-pentan-3-yl-1,2-thiazole is CCC(CC)c1ccsn1.
What is the InChIKey of 3-pentan-3-yl-1,2-thiazole?
The InChIKey is ZSWOGBXQGDOMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-7(4-2)8-5-6-10-9-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-pentan-3-yl-1,2-thiazole?
3-pentan-3-yl-1,2-thiazole has a molecular weight of 155.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-1,2-thiazole is sourced from PubChem (CID 170381206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).