propyl 2-(1,3-oxathian-6-yl)propanoate

C10H18O3S — CID 69395821

IUPACpropyl 2-(1,3-oxathian-6-yl)propanoate
SMILESCCCOC(=O)C(C)C1CCSCO1
InChIInChI=1S/C10H18O3S/c1-3-5-12-10(11)8(2)9-4-6-14-7-13-9/h8-9H,3-7H2,1-2H3
InChIKeyDQMJPGBOPFKDDE-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.06
Rot. Bonds4

About propyl 2-(1,3-oxathian-6-yl)propanoate

propyl 2-(1,3-oxathian-6-yl)propanoate (PubChem CID 69395821) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is propyl 2-(1,3-oxathian-6-yl)propanoate.

Molecular Properties

Compound Namepropyl 2-(1,3-oxathian-6-yl)propanoate
PubChem CID69395821
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namepropyl 2-(1,3-oxathian-6-yl)propanoate
SMILESCCCOC(=O)C(C)C1CCSCO1
InChIInChI=1S/C10H18O3S/c1-3-5-12-10(11)8(2)9-4-6-14-7-13-9/h8-9H,3-7H2,1-2H3
InChIKeyDQMJPGBOPFKDDE-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(1,3-oxathian-6-yl)propanoate?
The IUPAC name of propyl 2-(1,3-oxathian-6-yl)propanoate (CID 69395821) is propyl 2-(1,3-oxathian-6-yl)propanoate.
What is the SMILES notation for propyl 2-(1,3-oxathian-6-yl)propanoate?
The canonical SMILES for propyl 2-(1,3-oxathian-6-yl)propanoate is CCCOC(=O)C(C)C1CCSCO1.
What is the InChIKey of propyl 2-(1,3-oxathian-6-yl)propanoate?
The InChIKey is DQMJPGBOPFKDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-5-12-10(11)8(2)9-4-6-14-7-13-9/h8-9H,3-7H2,1-2H3.
What are the key properties of propyl 2-(1,3-oxathian-6-yl)propanoate?
propyl 2-(1,3-oxathian-6-yl)propanoate has a molecular weight of 218.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(1,3-oxathian-6-yl)propanoate is sourced from PubChem (CID 69395821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).