3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid

C13H23NO2S — CID 117238165

IUPAC3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid
SMILESO=C(O)C(CN1CCCCCC1)C1CCSC1
InChIInChI=1S/C13H23NO2S/c15-13(16)12(11-5-8-17-10-11)9-14-6-3-1-2-4-7-14/h11-12H,1-10H2,(H,15,16)
InChIKeyJLHJSAIWWNNNNT-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.32
Rot. Bonds4

About 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid

3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid (PubChem CID 117238165) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid
PubChem CID117238165
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid
SMILESO=C(O)C(CN1CCCCCC1)C1CCSC1
InChIInChI=1S/C13H23NO2S/c15-13(16)12(11-5-8-17-10-11)9-14-6-3-1-2-4-7-14/h11-12H,1-10H2,(H,15,16)
InChIKeyJLHJSAIWWNNNNT-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(Azepan-1-yl)thian-4-yl]acetic acid
CID 64527525
2-[3-(Azepan-1-yl)thiolan-3-yl]acetic acid
CID 64528102
2-[3-(Azepan-1-yl)thian-3-yl]acetic acid
CID 64528311
(3S*,4S*)-4-isopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinecarboxylic acid
CID 72885414
2-[3-(Azepan-1-yl)-5-methylthiolan-3-yl]acetic acid
CID 79949351
2-(Azepan-1-yl)-2-(thiolan-3-yl)acetic acid
CID 107133354
3-(Azepan-1-yl)-3-(thiolan-3-yl)propanoic acid
CID 107133628
3-(Diethylamino)-3-(thiolan-3-yl)propanoic acid
CID 107133632
2-[3-(Azepan-1-yl)-2-methylthiolan-3-yl]acetic acid
CID 108425295
4-(Azepan-1-yl)thiolane-3-carboxylic acid
CID 112484200
3-(Dimethylamino)-2-(thiolan-3-yl)propanoic acid
CID 117238110
3-Pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid
CID 117238137

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid (CID 117238165) is 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid is O=C(O)C(CN1CCCCCC1)C1CCSC1.
What is the InChIKey of 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid?
The InChIKey is JLHJSAIWWNNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c15-13(16)12(11-5-8-17-10-11)9-14-6-3-1-2-4-7-14/h11-12H,1-10H2,(H,15,16).
What are the key properties of 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid?
3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid has a molecular weight of 257.40 g/mol, XLogP of 2.32, 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)-2-(thiolan-3-yl)propanoic acid is sourced from PubChem (CID 117238165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).