[1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate

C13H26O4S — CID 20577954

IUPAC[1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate
SMILESCCC(=O)OC(COC(C)C)S1(C)CCCCO1
InChIInChI=1S/C13H26O4S/c1-5-12(14)17-13(10-15-11(2)3)18(4)9-7-6-8-16-18/h11,13H,5-10H2,1-4H3
InChIKeyAMMWNGYGXXBQPH-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.85
Rot. Bonds6

About [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate

[1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate (PubChem CID 20577954) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate.

Molecular Properties

Compound Name[1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate
PubChem CID20577954
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Name[1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate
SMILESCCC(=O)OC(COC(C)C)S1(C)CCCCO1
InChIInChI=1S/C13H26O4S/c1-5-12(14)17-13(10-15-11(2)3)18(4)9-7-6-8-16-18/h11,13H,5-10H2,1-4H3
InChIKeyAMMWNGYGXXBQPH-UHFFFAOYSA-N
XLogP2.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate?
The IUPAC name of [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate (CID 20577954) is [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate.
What is the SMILES notation for [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate?
The canonical SMILES for [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate is CCC(=O)OC(COC(C)C)S1(C)CCCCO1.
What is the InChIKey of [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate?
The InChIKey is AMMWNGYGXXBQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S/c1-5-12(14)17-13(10-15-11(2)3)18(4)9-7-6-8-16-18/h11,13H,5-10H2,1-4H3.
What are the key properties of [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate?
[1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate has a molecular weight of 278.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate is sourced from PubChem (CID 20577954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).