3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid

C13H23NO2S — CID 107133628

IUPAC3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid
SMILESO=C(O)CC(C1CCSC1)N1CCCCCC1
InChIInChI=1S/C13H23NO2S/c15-13(16)9-12(11-5-8-17-10-11)14-6-3-1-2-4-7-14/h11-12H,1-10H2,(H,15,16)
InChIKeyRYLWBVAXNXUGCI-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.46
Rot. Bonds4

About 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid

3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid (PubChem CID 107133628) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid
PubChem CID107133628
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid
SMILESO=C(O)CC(C1CCSC1)N1CCCCCC1
InChIInChI=1S/C13H23NO2S/c15-13(16)9-12(11-5-8-17-10-11)14-6-3-1-2-4-7-14/h11-12H,1-10H2,(H,15,16)
InChIKeyRYLWBVAXNXUGCI-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid (CID 107133628) is 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid is O=C(O)CC(C1CCSC1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid?
The InChIKey is RYLWBVAXNXUGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c15-13(16)9-12(11-5-8-17-10-11)14-6-3-1-2-4-7-14/h11-12H,1-10H2,(H,15,16).
What are the key properties of 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid?
3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid has a molecular weight of 257.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(thiolan-3-yl)propanoic acid is sourced from PubChem (CID 107133628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).