3-sulfanylpropyl 11-aminoundecanoate

C14H29NO2S — CID 87628259

IUPAC3-sulfanylpropyl 11-aminoundecanoate
SMILESNCCCCCCCCCCC(=O)OCCCS
InChIInChI=1S/C14H29NO2S/c15-11-8-6-4-2-1-3-5-7-10-14(16)17-12-9-13-18/h18H,1-13,15H2
InChIKeyZZBPULQOWBWPEZ-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.32
Rot. Bonds13

About 3-sulfanylpropyl 11-aminoundecanoate

3-sulfanylpropyl 11-aminoundecanoate (PubChem CID 87628259) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 3-sulfanylpropyl 11-aminoundecanoate.

Molecular Properties

Compound Name3-sulfanylpropyl 11-aminoundecanoate
PubChem CID87628259
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name3-sulfanylpropyl 11-aminoundecanoate
SMILESNCCCCCCCCCCC(=O)OCCCS
InChIInChI=1S/C14H29NO2S/c15-11-8-6-4-2-1-3-5-7-10-14(16)17-12-9-13-18/h18H,1-13,15H2
InChIKeyZZBPULQOWBWPEZ-UHFFFAOYSA-N
XLogP3.32
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropyl 11-aminoundecanoate?
The IUPAC name of 3-sulfanylpropyl 11-aminoundecanoate (CID 87628259) is 3-sulfanylpropyl 11-aminoundecanoate.
What is the SMILES notation for 3-sulfanylpropyl 11-aminoundecanoate?
The canonical SMILES for 3-sulfanylpropyl 11-aminoundecanoate is NCCCCCCCCCCC(=O)OCCCS.
What is the InChIKey of 3-sulfanylpropyl 11-aminoundecanoate?
The InChIKey is ZZBPULQOWBWPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c15-11-8-6-4-2-1-3-5-7-10-14(16)17-12-9-13-18/h18H,1-13,15H2.
What are the key properties of 3-sulfanylpropyl 11-aminoundecanoate?
3-sulfanylpropyl 11-aminoundecanoate has a molecular weight of 275.46 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropyl 11-aminoundecanoate is sourced from PubChem (CID 87628259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).