2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide

C11H16ClNO3S — CID 104522599

IUPAC2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1cnc(CCCCl)o1
InChIInChI=1S/C11H16ClNO3S/c12-6-3-5-11-13-8-9(16-11)10-4-1-2-7-17(10,14)15/h8,10H,1-7H2
InChIKeyUVEOSEDXHJXMFA-UHFFFAOYSA-N
MW277.77 g/mol
LogP2.49
Rot. Bonds4

About 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide

2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide (PubChem CID 104522599) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide
PubChem CID104522599
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1cnc(CCCCl)o1
InChIInChI=1S/C11H16ClNO3S/c12-6-3-5-11-13-8-9(16-11)10-4-1-2-7-17(10,14)15/h8,10H,1-7H2
InChIKeyUVEOSEDXHJXMFA-UHFFFAOYSA-N
XLogP2.49
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.49
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 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide?
The IUPAC name of 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide (CID 104522599) is 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide?
The canonical SMILES for 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide is O=S1(=O)CCCCC1c1cnc(CCCCl)o1.
What is the InChIKey of 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide?
The InChIKey is UVEOSEDXHJXMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c12-6-3-5-11-13-8-9(16-11)10-4-1-2-7-17(10,14)15/h8,10H,1-7H2.
What are the key properties of 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide?
2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide has a molecular weight of 277.77 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide is sourced from PubChem (CID 104522599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).