4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole

C9H12ClNOS2 — CID 130512297

IUPAC4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole
SMILESClCCc1csc(C2CSCCO2)n1
InChIInChI=1S/C9H12ClNOS2/c10-2-1-7-5-14-9(11-7)8-6-13-4-3-12-8/h5,8H,1-4,6H2
InChIKeyREMNDTFVURUWJX-UHFFFAOYSA-N
MW249.79 g/mol
LogP2.73
Rot. Bonds3

About 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole

4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole (PubChem CID 130512297) has the molecular formula C9H12ClNOS2 and a molecular weight of 249.79 g/mol. Its IUPAC name is 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole
PubChem CID130512297
Molecular FormulaC9H12ClNOS2
Molecular Weight249.79 g/mol
Exact Mass249.00
IUPAC Name4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole
SMILESClCCc1csc(C2CSCCO2)n1
InChIInChI=1S/C9H12ClNOS2/c10-2-1-7-5-14-9(11-7)8-6-13-4-3-12-8/h5,8H,1-4,6H2
InChIKeyREMNDTFVURUWJX-UHFFFAOYSA-N
XLogP2.73
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole?
The IUPAC name of 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole (CID 130512297) is 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole is ClCCc1csc(C2CSCCO2)n1.
What is the InChIKey of 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole?
The InChIKey is REMNDTFVURUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS2/c10-2-1-7-5-14-9(11-7)8-6-13-4-3-12-8/h5,8H,1-4,6H2.
What are the key properties of 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole?
4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole has a molecular weight of 249.79 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazole is sourced from PubChem (CID 130512297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).