2-(3-chloropropyl)-1,3-oxathiolane

C6H11ClOS — CID 15627560

IUPAC2-(3-chloropropyl)-1,3-oxathiolane
SMILESClCCCC1OCCS1
InChIInChI=1S/C6H11ClOS/c7-3-1-2-6-8-4-5-9-6/h6H,1-5H2
InChIKeyGTJSITTWKXOEBF-UHFFFAOYSA-N
MW166.67 g/mol
LogP2.09
Rot. Bonds3

About 2-(3-chloropropyl)-1,3-oxathiolane

2-(3-chloropropyl)-1,3-oxathiolane (PubChem CID 15627560) has the molecular formula C6H11ClOS and a molecular weight of 166.67 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2-(3-chloropropyl)-1,3-oxathiolane
PubChem CID15627560
Molecular FormulaC6H11ClOS
Molecular Weight166.67 g/mol
Exact Mass166.02
IUPAC Name2-(3-chloropropyl)-1,3-oxathiolane
SMILESClCCCC1OCCS1
InChIInChI=1S/C6H11ClOS/c7-3-1-2-6-8-4-5-9-6/h6H,1-5H2
InChIKeyGTJSITTWKXOEBF-UHFFFAOYSA-N
XLogP2.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.67
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3-chloropropyl)-1,3-oxathiolane?
The IUPAC name of 2-(3-chloropropyl)-1,3-oxathiolane (CID 15627560) is 2-(3-chloropropyl)-1,3-oxathiolane.
What is the SMILES notation for 2-(3-chloropropyl)-1,3-oxathiolane?
The canonical SMILES for 2-(3-chloropropyl)-1,3-oxathiolane is ClCCCC1OCCS1.
What is the InChIKey of 2-(3-chloropropyl)-1,3-oxathiolane?
The InChIKey is GTJSITTWKXOEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClOS/c7-3-1-2-6-8-4-5-9-6/h6H,1-5H2.
What are the key properties of 2-(3-chloropropyl)-1,3-oxathiolane?
2-(3-chloropropyl)-1,3-oxathiolane has a molecular weight of 166.67 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1,3-oxathiolane is sourced from PubChem (CID 15627560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).