(3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione

C11H17NO4S — CID 87491017

IUPAC(3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione
SMILESO=C1CCCCCC(=O)OC(=O)[C@H](CCS)N1
InChIInChI=1S/C11H17NO4S/c13-9-4-2-1-3-5-10(14)16-11(15)8(12-9)6-7-17/h8,17H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyBXYUZKJAHKQNMD-QMMMGPOBSA-N
MW259.33 g/mol
LogP0.82
Rot. Bonds2

About (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione

(3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione (PubChem CID 87491017) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione.

Molecular Properties

Compound Name(3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione
PubChem CID87491017
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name(3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione
SMILESO=C1CCCCCC(=O)OC(=O)[C@H](CCS)N1
InChIInChI=1S/C11H17NO4S/c13-9-4-2-1-3-5-10(14)16-11(15)8(12-9)6-7-17/h8,17H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyBXYUZKJAHKQNMD-QMMMGPOBSA-N
XLogP0.82
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione?
The IUPAC name of (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione (CID 87491017) is (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione.
What is the SMILES notation for (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione?
The canonical SMILES for (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione is O=C1CCCCCC(=O)OC(=O)[C@H](CCS)N1.
What is the InChIKey of (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione?
The InChIKey is BXYUZKJAHKQNMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO4S/c13-9-4-2-1-3-5-10(14)16-11(15)8(12-9)6-7-17/h8,17H,1-7H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione?
(3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione has a molecular weight of 259.33 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione is sourced from PubChem (CID 87491017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).