oxiran-2-ylmethyl 11-sulfanylundecanoate

C14H26O3S — CID 139945469

IUPACoxiran-2-ylmethyl 11-sulfanylundecanoate
SMILESO=C(CCCCCCCCCCS)OCC1CO1
InChIInChI=1S/C14H26O3S/c15-14(17-12-13-11-16-13)9-7-5-3-1-2-4-6-8-10-18/h13,18H,1-12H2
InChIKeyRKMZEJXEQGMODN-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.37
Rot. Bonds12

About oxiran-2-ylmethyl 11-sulfanylundecanoate

oxiran-2-ylmethyl 11-sulfanylundecanoate (PubChem CID 139945469) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is oxiran-2-ylmethyl 11-sulfanylundecanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 11-sulfanylundecanoate
PubChem CID139945469
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Nameoxiran-2-ylmethyl 11-sulfanylundecanoate
SMILESO=C(CCCCCCCCCCS)OCC1CO1
InChIInChI=1S/C14H26O3S/c15-14(17-12-13-11-16-13)9-7-5-3-1-2-4-6-8-10-18/h13,18H,1-12H2
InChIKeyRKMZEJXEQGMODN-UHFFFAOYSA-N
XLogP3.37
TPSA38.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 11-sulfanylundecanoate?
The IUPAC name of oxiran-2-ylmethyl 11-sulfanylundecanoate (CID 139945469) is oxiran-2-ylmethyl 11-sulfanylundecanoate.
What is the SMILES notation for oxiran-2-ylmethyl 11-sulfanylundecanoate?
The canonical SMILES for oxiran-2-ylmethyl 11-sulfanylundecanoate is O=C(CCCCCCCCCCS)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 11-sulfanylundecanoate?
The InChIKey is RKMZEJXEQGMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c15-14(17-12-13-11-16-13)9-7-5-3-1-2-4-6-8-10-18/h13,18H,1-12H2.
What are the key properties of oxiran-2-ylmethyl 11-sulfanylundecanoate?
oxiran-2-ylmethyl 11-sulfanylundecanoate has a molecular weight of 274.43 g/mol, XLogP of 3.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 11-sulfanylundecanoate is sourced from PubChem (CID 139945469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).