3-butan-2-yl-1,2-thiazole

C7H11NS — CID 54139902

IUPAC3-butan-2-yl-1,2-thiazole
SMILESCCC(C)c1ccsn1
InChIInChI=1S/C7H11NS/c1-3-6(2)7-4-5-9-8-7/h4-6H,3H2,1-2H3
InChIKeyCTDRLNDFMNPFMA-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.66
Rot. Bonds2

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

3-butan-2-yl-1,2-thiazole (PubChem CID 54139902) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 3-butan-2-yl-1,2-thiazole.

Molecular Properties

Compound Name3-butan-2-yl-1,2-thiazole
PubChem CID54139902
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name3-butan-2-yl-1,2-thiazole
SMILESCCC(C)c1ccsn1
InChIInChI=1S/C7H11NS/c1-3-6(2)7-4-5-9-8-7/h4-6H,3H2,1-2H3
InChIKeyCTDRLNDFMNPFMA-UHFFFAOYSA-N
XLogP2.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,2-thiazole?
The IUPAC name of 3-butan-2-yl-1,2-thiazole (CID 54139902) is 3-butan-2-yl-1,2-thiazole.
What is the SMILES notation for 3-butan-2-yl-1,2-thiazole?
The canonical SMILES for 3-butan-2-yl-1,2-thiazole is CCC(C)c1ccsn1.
What is the InChIKey of 3-butan-2-yl-1,2-thiazole?
The InChIKey is CTDRLNDFMNPFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-3-6(2)7-4-5-9-8-7/h4-6H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-1,2-thiazole?
3-butan-2-yl-1,2-thiazole has a molecular weight of 141.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,2-thiazole is sourced from PubChem (CID 54139902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).