3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid

C12H19NO2S — CID 114996881

IUPAC3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NC(C2CC2)C2CC2)CCSC1
InChIInChI=1S/C12H19NO2S/c14-11(15)12(5-6-16-7-12)13-10(8-1-2-8)9-3-4-9/h8-10,13H,1-7H2,(H,14,15)
InChIKeyKFLDKAZZNHBIFS-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.72
Rot. Bonds5

About 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid

3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid (PubChem CID 114996881) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid
PubChem CID114996881
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NC(C2CC2)C2CC2)CCSC1
InChIInChI=1S/C12H19NO2S/c14-11(15)12(5-6-16-7-12)13-10(8-1-2-8)9-3-4-9/h8-10,13H,1-7H2,(H,14,15)
InChIKeyKFLDKAZZNHBIFS-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid (CID 114996881) is 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid is O=C(O)C1(NC(C2CC2)C2CC2)CCSC1.
What is the InChIKey of 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid?
The InChIKey is KFLDKAZZNHBIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c14-11(15)12(5-6-16-7-12)13-10(8-1-2-8)9-3-4-9/h8-10,13H,1-7H2,(H,14,15).
What are the key properties of 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid?
3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 114996881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).