5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole

C8H12ClNOS — CID 126989655

IUPAC5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole
SMILESCOc1cc(C(Cl)C(C)C)sn1
InChIInChI=1S/C8H12ClNOS/c1-5(2)8(9)6-4-7(11-3)10-12-6/h4-5,8H,1-3H3
InChIKeyVNMADBCVOJCSLN-UHFFFAOYSA-N
MW205.71 g/mol
LogP3.09
Rot. Bonds3

About 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole

5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole (PubChem CID 126989655) has the molecular formula C8H12ClNOS and a molecular weight of 205.71 g/mol. Its IUPAC name is 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole.

Molecular Properties

Compound Name5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole
PubChem CID126989655
Molecular FormulaC8H12ClNOS
Molecular Weight205.71 g/mol
Exact Mass205.03
IUPAC Name5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole
SMILESCOc1cc(C(Cl)C(C)C)sn1
InChIInChI=1S/C8H12ClNOS/c1-5(2)8(9)6-4-7(11-3)10-12-6/h4-5,8H,1-3H3
InChIKeyVNMADBCVOJCSLN-UHFFFAOYSA-N
XLogP3.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole?
The IUPAC name of 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole (CID 126989655) is 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole.
What is the SMILES notation for 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole?
The canonical SMILES for 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole is COc1cc(C(Cl)C(C)C)sn1.
What is the InChIKey of 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole?
The InChIKey is VNMADBCVOJCSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNOS/c1-5(2)8(9)6-4-7(11-3)10-12-6/h4-5,8H,1-3H3.
What are the key properties of 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole?
5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole has a molecular weight of 205.71 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-methylpropyl)-3-methoxy-1,2-thiazole is sourced from PubChem (CID 126989655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).