5-decyl-1,3-oxathiolan-2-one

C13H24O2S — CID 10729013

IUPAC5-decyl-1,3-oxathiolan-2-one
SMILESCCCCCCCCCCC1CSC(=O)O1
InChIInChI=1S/C13H24O2S/c1-2-3-4-5-6-7-8-9-10-12-11-16-13(14)15-12/h12H,2-11H2,1H3
InChIKeyUHPLNTFICBJQNR-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.77
Rot. Bonds9

About 5-decyl-1,3-oxathiolan-2-one

5-decyl-1,3-oxathiolan-2-one (PubChem CID 10729013) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 5-decyl-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-decyl-1,3-oxathiolan-2-one
PubChem CID10729013
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name5-decyl-1,3-oxathiolan-2-one
SMILESCCCCCCCCCCC1CSC(=O)O1
InChIInChI=1S/C13H24O2S/c1-2-3-4-5-6-7-8-9-10-12-11-16-13(14)15-12/h12H,2-11H2,1H3
InChIKeyUHPLNTFICBJQNR-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-1,3-oxathiolan-2-one?
The IUPAC name of 5-decyl-1,3-oxathiolan-2-one (CID 10729013) is 5-decyl-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-decyl-1,3-oxathiolan-2-one?
The canonical SMILES for 5-decyl-1,3-oxathiolan-2-one is CCCCCCCCCCC1CSC(=O)O1.
What is the InChIKey of 5-decyl-1,3-oxathiolan-2-one?
The InChIKey is UHPLNTFICBJQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-2-3-4-5-6-7-8-9-10-12-11-16-13(14)15-12/h12H,2-11H2,1H3.
What are the key properties of 5-decyl-1,3-oxathiolan-2-one?
5-decyl-1,3-oxathiolan-2-one has a molecular weight of 244.40 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-1,3-oxathiolan-2-one is sourced from PubChem (CID 10729013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).