2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole

C9H14ClNOS — CID 79764736

IUPAC2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole
SMILESCC(C)CCOCc1cnc(Cl)s1
InChIInChI=1S/C9H14ClNOS/c1-7(2)3-4-12-6-8-5-11-9(10)13-8/h5,7H,3-4,6H2,1-2H3
InChIKeyMRGZTPAMEQQJMH-UHFFFAOYSA-N
MW219.74 g/mol
LogP3.36
Rot. Bonds5

About 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole

2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole (PubChem CID 79764736) has the molecular formula C9H14ClNOS and a molecular weight of 219.74 g/mol. Its IUPAC name is 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole
PubChem CID79764736
Molecular FormulaC9H14ClNOS
Molecular Weight219.74 g/mol
Exact Mass219.05
IUPAC Name2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole
SMILESCC(C)CCOCc1cnc(Cl)s1
InChIInChI=1S/C9H14ClNOS/c1-7(2)3-4-12-6-8-5-11-9(10)13-8/h5,7H,3-4,6H2,1-2H3
InChIKeyMRGZTPAMEQQJMH-UHFFFAOYSA-N
XLogP3.36
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole?
The IUPAC name of 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole (CID 79764736) is 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole is CC(C)CCOCc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole?
The InChIKey is MRGZTPAMEQQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNOS/c1-7(2)3-4-12-6-8-5-11-9(10)13-8/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole?
2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole has a molecular weight of 219.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-methylbutoxymethyl)-1,3-thiazole is sourced from PubChem (CID 79764736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).