(3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate

C10H17ClO3S — CID 59638162

IUPAC(3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate
SMILESCC(Cl)C(=O)OC1(C)COC(C)C(C)S1
InChIInChI=1S/C10H17ClO3S/c1-6(11)9(12)14-10(4)5-13-7(2)8(3)15-10/h6-8H,5H2,1-4H3
InChIKeyUEXNWOFDGXYZGJ-UHFFFAOYSA-N
MW252.76 g/mol
LogP2.41
Rot. Bonds2

About (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate

(3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate (PubChem CID 59638162) has the molecular formula C10H17ClO3S and a molecular weight of 252.76 g/mol. Its IUPAC name is (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate.

Molecular Properties

Compound Name(3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate
PubChem CID59638162
Molecular FormulaC10H17ClO3S
Molecular Weight252.76 g/mol
Exact Mass252.06
IUPAC Name(3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate
SMILESCC(Cl)C(=O)OC1(C)COC(C)C(C)S1
InChIInChI=1S/C10H17ClO3S/c1-6(11)9(12)14-10(4)5-13-7(2)8(3)15-10/h6-8H,5H2,1-4H3
InChIKeyUEXNWOFDGXYZGJ-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.76
LogP ≤ 52.41
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 (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate?
The IUPAC name of (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate (CID 59638162) is (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate.
What is the SMILES notation for (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate?
The canonical SMILES for (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate is CC(Cl)C(=O)OC1(C)COC(C)C(C)S1.
What is the InChIKey of (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate?
The InChIKey is UEXNWOFDGXYZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO3S/c1-6(11)9(12)14-10(4)5-13-7(2)8(3)15-10/h6-8H,5H2,1-4H3.
What are the key properties of (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate?
(3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate has a molecular weight of 252.76 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethyl-1,4-oxathian-3-yl) 2-chloropropanoate is sourced from PubChem (CID 59638162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).