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

C12H21NO2S — CID 107133354

IUPAC2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid
SMILESO=C(O)C(C1CCSC1)N1CCCCCC1
InChIInChI=1S/C12H21NO2S/c14-12(15)11(10-5-8-16-9-10)13-6-3-1-2-4-7-13/h10-11H,1-9H2,(H,14,15)
InChIKeyUFQQPOSYYIWBHG-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.07
Rot. Bonds3

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

2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid (PubChem CID 107133354) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid
PubChem CID107133354
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid
SMILESO=C(O)C(C1CCSC1)N1CCCCCC1
InChIInChI=1S/C12H21NO2S/c14-12(15)11(10-5-8-16-9-10)13-6-3-1-2-4-7-13/h10-11H,1-9H2,(H,14,15)
InChIKeyUFQQPOSYYIWBHG-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid (CID 107133354) is 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid is O=C(O)C(C1CCSC1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid?
The InChIKey is UFQQPOSYYIWBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-12(15)11(10-5-8-16-9-10)13-6-3-1-2-4-7-13/h10-11H,1-9H2,(H,14,15).
What are the key properties of 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid?
2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid has a molecular weight of 243.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(thiolan-3-yl)acetic acid is sourced from PubChem (CID 107133354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).