2-butyl-3H-1,2-thiazole

C7H13NS — CID 141021462

IUPAC2-butyl-3H-1,2-thiazole
SMILESCCCCN1CC=CS1
InChIInChI=1S/C7H13NS/c1-2-3-5-8-6-4-7-9-8/h4,7H,2-3,5-6H2,1H3
InChIKeyDKSGZHCBBDRJMY-UHFFFAOYSA-N
MW143.26 g/mol
LogP2.26
Rot. Bonds3

About 2-butyl-3H-1,2-thiazole

2-butyl-3H-1,2-thiazole (PubChem CID 141021462) has the molecular formula C7H13NS and a molecular weight of 143.26 g/mol. Its IUPAC name is 2-butyl-3H-1,2-thiazole.

Molecular Properties

Compound Name2-butyl-3H-1,2-thiazole
PubChem CID141021462
Molecular FormulaC7H13NS
Molecular Weight143.26 g/mol
Exact Mass143.08
IUPAC Name2-butyl-3H-1,2-thiazole
SMILESCCCCN1CC=CS1
InChIInChI=1S/C7H13NS/c1-2-3-5-8-6-4-7-9-8/h4,7H,2-3,5-6H2,1H3
InChIKeyDKSGZHCBBDRJMY-UHFFFAOYSA-N
XLogP2.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3H-1,2-thiazole?
The IUPAC name of 2-butyl-3H-1,2-thiazole (CID 141021462) is 2-butyl-3H-1,2-thiazole.
What is the SMILES notation for 2-butyl-3H-1,2-thiazole?
The canonical SMILES for 2-butyl-3H-1,2-thiazole is CCCCN1CC=CS1.
What is the InChIKey of 2-butyl-3H-1,2-thiazole?
The InChIKey is DKSGZHCBBDRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-3-5-8-6-4-7-9-8/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 2-butyl-3H-1,2-thiazole?
2-butyl-3H-1,2-thiazole has a molecular weight of 143.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3H-1,2-thiazole is sourced from PubChem (CID 141021462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).