3-(azocan-1-yl)thiolane-3-carboxylic acid

C12H21NO2S — CID 82235043

IUPAC3-(azocan-1-yl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(N2CCCCCCC2)CCSC1
InChIInChI=1S/C12H21NO2S/c14-11(15)12(6-9-16-10-12)13-7-4-2-1-3-5-8-13/h1-10H2,(H,14,15)
InChIKeyRHFVFEUZVRNYAT-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.21
Rot. Bonds2

About 3-(azocan-1-yl)thiolane-3-carboxylic acid

3-(azocan-1-yl)thiolane-3-carboxylic acid (PubChem CID 82235043) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-(azocan-1-yl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(azocan-1-yl)thiolane-3-carboxylic acid
PubChem CID82235043
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-(azocan-1-yl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(N2CCCCCCC2)CCSC1
InChIInChI=1S/C12H21NO2S/c14-11(15)12(6-9-16-10-12)13-7-4-2-1-3-5-8-13/h1-10H2,(H,14,15)
InChIKeyRHFVFEUZVRNYAT-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxoazepan-1-yl)thiolane-3-carboxylic acid
CID 82235142
3-(4-methoxypiperidin-1-yl)thiolane-3-carboxylic acid
CID 82236433
2-(3-piperidin-1-ylthiolan-3-yl)acetic acid
CID 64527014
3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid
CID 82235032
5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid
CID 79946555
4-morpholin-4-ylthiane-4-carboxylic acid
CID 61339323
3-(2,6-dioxopiperidin-1-yl)thiolane-3-carboxylic acid
CID 82235170
4-piperidin-1-ylpiperidine-4-carboxylic acid
CID 22185355
4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid
CID 54914400
3-piperidin-1-yloxetane-3-carboxylic acid
CID 105441554
3-piperazin-1-ylthietane-3-carboxylic acid
CID 105454677
3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid
CID 82235107

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)thiolane-3-carboxylic acid?
The IUPAC name of 3-(azocan-1-yl)thiolane-3-carboxylic acid (CID 82235043) is 3-(azocan-1-yl)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(azocan-1-yl)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(azocan-1-yl)thiolane-3-carboxylic acid is O=C(O)C1(N2CCCCCCC2)CCSC1.
What is the InChIKey of 3-(azocan-1-yl)thiolane-3-carboxylic acid?
The InChIKey is RHFVFEUZVRNYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-11(15)12(6-9-16-10-12)13-7-4-2-1-3-5-8-13/h1-10H2,(H,14,15).
What are the key properties of 3-(azocan-1-yl)thiolane-3-carboxylic acid?
3-(azocan-1-yl)thiolane-3-carboxylic acid has a molecular weight of 243.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)thiolane-3-carboxylic acid is sourced from PubChem (CID 82235043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).