4-(cycloheptylamino)thiane-4-carboxylic acid

C13H23NO2S — CID 61319838

IUPAC4-(cycloheptylamino)thiane-4-carboxylic acid
SMILESO=C(O)C1(NC2CCCCCC2)CCSCC1
InChIInChI=1S/C13H23NO2S/c15-12(16)13(7-9-17-10-8-13)14-11-5-3-1-2-4-6-11/h11,14H,1-10H2,(H,15,16)
InChIKeyOYFJMYUYOWSKML-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.65
Rot. Bonds3

About 4-(cycloheptylamino)thiane-4-carboxylic acid

4-(cycloheptylamino)thiane-4-carboxylic acid (PubChem CID 61319838) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-(cycloheptylamino)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cycloheptylamino)thiane-4-carboxylic acid
PubChem CID61319838
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name4-(cycloheptylamino)thiane-4-carboxylic acid
SMILESO=C(O)C1(NC2CCCCCC2)CCSCC1
InChIInChI=1S/C13H23NO2S/c15-12(16)13(7-9-17-10-8-13)14-11-5-3-1-2-4-6-11/h11,14H,1-10H2,(H,15,16)
InChIKeyOYFJMYUYOWSKML-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)thiane-4-carboxylic acid?
The IUPAC name of 4-(cycloheptylamino)thiane-4-carboxylic acid (CID 61319838) is 4-(cycloheptylamino)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(cycloheptylamino)thiane-4-carboxylic acid?
The canonical SMILES for 4-(cycloheptylamino)thiane-4-carboxylic acid is O=C(O)C1(NC2CCCCCC2)CCSCC1.
What is the InChIKey of 4-(cycloheptylamino)thiane-4-carboxylic acid?
The InChIKey is OYFJMYUYOWSKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c15-12(16)13(7-9-17-10-8-13)14-11-5-3-1-2-4-6-11/h11,14H,1-10H2,(H,15,16).
What are the key properties of 4-(cycloheptylamino)thiane-4-carboxylic acid?
4-(cycloheptylamino)thiane-4-carboxylic acid has a molecular weight of 257.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)thiane-4-carboxylic acid is sourced from PubChem (CID 61319838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).