1,4-oxathian-2-yl 3-chloropropanoate

C7H11ClO3S — CID 59638175

IUPAC1,4-oxathian-2-yl 3-chloropropanoate
SMILESO=C(CCCl)OC1CSCCO1
InChIInChI=1S/C7H11ClO3S/c8-2-1-6(9)11-7-5-12-4-3-10-7/h7H,1-5H2
InChIKeyACGSQXSGLKWWTQ-UHFFFAOYSA-N
MW210.68 g/mol
LogP1.25
Rot. Bonds3

About 1,4-oxathian-2-yl 3-chloropropanoate

1,4-oxathian-2-yl 3-chloropropanoate (PubChem CID 59638175) has the molecular formula C7H11ClO3S and a molecular weight of 210.68 g/mol. Its IUPAC name is 1,4-oxathian-2-yl 3-chloropropanoate.

Molecular Properties

Compound Name1,4-oxathian-2-yl 3-chloropropanoate
PubChem CID59638175
Molecular FormulaC7H11ClO3S
Molecular Weight210.68 g/mol
Exact Mass210.01
IUPAC Name1,4-oxathian-2-yl 3-chloropropanoate
SMILESO=C(CCCl)OC1CSCCO1
InChIInChI=1S/C7H11ClO3S/c8-2-1-6(9)11-7-5-12-4-3-10-7/h7H,1-5H2
InChIKeyACGSQXSGLKWWTQ-UHFFFAOYSA-N
XLogP1.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.68
LogP ≤ 51.25
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 1,4-oxathian-2-yl 3-chloropropanoate?
The IUPAC name of 1,4-oxathian-2-yl 3-chloropropanoate (CID 59638175) is 1,4-oxathian-2-yl 3-chloropropanoate.
What is the SMILES notation for 1,4-oxathian-2-yl 3-chloropropanoate?
The canonical SMILES for 1,4-oxathian-2-yl 3-chloropropanoate is O=C(CCCl)OC1CSCCO1.
What is the InChIKey of 1,4-oxathian-2-yl 3-chloropropanoate?
The InChIKey is ACGSQXSGLKWWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3S/c8-2-1-6(9)11-7-5-12-4-3-10-7/h7H,1-5H2.
What are the key properties of 1,4-oxathian-2-yl 3-chloropropanoate?
1,4-oxathian-2-yl 3-chloropropanoate has a molecular weight of 210.68 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl 3-chloropropanoate is sourced from PubChem (CID 59638175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).