(4-butyl-1,3-thiazol-2-yl)methyl formate

C9H13NO2S — CID 173173521

IUPAC(4-butyl-1,3-thiazol-2-yl)methyl formate
SMILESCCCCc1csc(COC=O)n1
InChIInChI=1S/C9H13NO2S/c1-2-3-4-8-6-13-9(10-8)5-12-7-11/h6-7H,2-5H2,1H3
InChIKeyYKAVOUVABZCDQY-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.16
Rot. Bonds6

About (4-butyl-1,3-thiazol-2-yl)methyl formate

(4-butyl-1,3-thiazol-2-yl)methyl formate (PubChem CID 173173521) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is (4-butyl-1,3-thiazol-2-yl)methyl formate.

Molecular Properties

Compound Name(4-butyl-1,3-thiazol-2-yl)methyl formate
PubChem CID173173521
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name(4-butyl-1,3-thiazol-2-yl)methyl formate
SMILESCCCCc1csc(COC=O)n1
InChIInChI=1S/C9H13NO2S/c1-2-3-4-8-6-13-9(10-8)5-12-7-11/h6-7H,2-5H2,1H3
InChIKeyYKAVOUVABZCDQY-UHFFFAOYSA-N
XLogP2.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-1,3-thiazol-2-yl)methyl formate?
The IUPAC name of (4-butyl-1,3-thiazol-2-yl)methyl formate (CID 173173521) is (4-butyl-1,3-thiazol-2-yl)methyl formate.
What is the SMILES notation for (4-butyl-1,3-thiazol-2-yl)methyl formate?
The canonical SMILES for (4-butyl-1,3-thiazol-2-yl)methyl formate is CCCCc1csc(COC=O)n1.
What is the InChIKey of (4-butyl-1,3-thiazol-2-yl)methyl formate?
The InChIKey is YKAVOUVABZCDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-3-4-8-6-13-9(10-8)5-12-7-11/h6-7H,2-5H2,1H3.
What are the key properties of (4-butyl-1,3-thiazol-2-yl)methyl formate?
(4-butyl-1,3-thiazol-2-yl)methyl formate has a molecular weight of 199.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-1,3-thiazol-2-yl)methyl formate is sourced from PubChem (CID 173173521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).